Compounds

Type:
Small molecule

AlogP:
3.37

Polar Surface Area:
200.57

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA356340

Name:
5-Benzyloxycarbonylamino-2-{4-[(2,4-diamino-pterid
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Mol. Formula:
C28H31N9O5

M.W.:
573.61

Type:
Small molecule

AlogP:
2.11

Polar Surface Area:
211.57

HBA:
11

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA342744

Name:
6-Benzyloxycarbonylamino-2-{4-[(2,4-diamino-pterid
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Mol. Formula:
C33H41N9O5

M.W.:
643.75

Type:
Small molecule

AlogP:
3.76

Polar Surface Area:
200.57

HBA:
12

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA335498

Name:
5-(2-Ethoxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C13H16N4O

M.W.:
244.30

Type:
Small molecule

AlogP:
1.63

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA135459

Name:
5-(2-Allyloxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C14H16N4O

M.W.:
256.31

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA135777

Name:
5-(2-Butoxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C15H20N4O

M.W.:
272.35

Type:
Small molecule

AlogP:
2.41

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA136925

Name:
2-[2-(2,4-Diamino-pyrimidin-5-ylmethyl)-phenoxy]-a
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Mol. Formula:
C13H15N5O2

M.W.:
273.30

Type:
Small molecule

AlogP:
0.10

Polar Surface Area:
130.14

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA137456

Name:
2-(2,4-Diamino-pyrimidin-5-ylmethyl)-phenol

Mol. Formula:
C11H12N4O

M.W.:
216.24

Type:
Small molecule

AlogP:
0.94

Polar Surface Area:
98.05

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA342714

Name:
5-(2-Methoxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C12H14N4O

M.W.:
230.27

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA336420

Name:
5-(2,3,4-Trimethoxy-benzyl)-pyrimidine-2,4-diamine

Cas Number:
6981-04-0

Mol. Formula:
C14H18N4O3

M.W.:
290.32

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
105.51

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA132703

Name:
5-(2-Hexyloxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C17H24N4O

M.W.:
300.41

Type:
Small molecule

AlogP:
3.19

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA135854

Name:
5-(2-Benzyloxy-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C18H18N4O

M.W.:
306.37

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA336725

Name:
Methanesulfonic acid 2-(2,4-diamino-pyrimidin-5-yl
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Mol. Formula:
C12H14N4O3S

M.W.:
294.34

Type:
Small molecule

AlogP:
0.57

Polar Surface Area:
121.19

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA336639

Name:
5-(2-Iodo-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C11H11IN4

M.W.:
326.14

Type:
Small molecule

AlogP:
1.84

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA135984

Name:
5-(2-Methyl-benzyl)-pyrimidine-2,4-diamine

Cas Number:
114374-67-3

Mol. Formula:
C12H14N4

M.W.:
214.27

Type:
Small molecule

AlogP:
1.54

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA135987

Name:
5-(2-Methoxymethyl-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C13H16N4O

M.W.:
244.30

Type:
Small molecule

AlogP:
1.38

Polar Surface Area:
87.05

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS

ALA135424

Name:
5-(2-Bromo-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C11H11BrN4

M.W.:
279.14

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA132812

Name:
5-(2-Fluoro-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C11H11FN4

M.W.:
218.24

Type:
Small molecule

AlogP:
1.37

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA334565

Name:
5-(2-Chloro-benzyl)-pyrimidine-2,4-diamine

Mol. Formula:
C11H11ClN4

M.W.:
234.69

Type:
Small molecule

AlogP:
1.89

Polar Surface Area:
77.82

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.83

DETAILS

ALA33696

Name:
1-(3,4-Dimethoxy-phenyl)-6,6-dimethyl-1,6-dihydro-
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Mol. Formula:
C13H19N5O2

M.W.:
277.33