4,6-bis(4-methoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione

ID: ALA2262115

Chembl Id: CHEMBL2262115

Cas Number: 71834-50-9

PubChem CID: 2938711

Max Phase: Preclinical

Molecular Formula: C18H18N2O2S

Molecular Weight: 326.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=CC(c3ccc(OC)cc3)NC(=S)N2)cc1

Standard InChI:  InChI=1S/C18H18N2O2S/c1-21-14-7-3-12(4-8-14)16-11-17(20-18(23)19-16)13-5-9-15(22-2)10-6-13/h3-11,16H,1-2H3,(H2,19,20,23)

Standard InChI Key:  LIRYNIOWEDKWFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2262115

   4,6-Bis(4-methoxyphenyl)-1,3,6-trihydropyrimidine-2-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 326.42

Molecular Weight (Monoisotopic): 326.1089

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 42.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.90

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.30

References

1. Desta D, Sjoholm R, Lee L, Lee M, Dittenhafer K, Canche S, Babu B, Chavda S, Dewar C, Yanow S, Best AA, Lee M.  (2011)  Synthesis and antiprotozoal activity of 1,2,3,4-tetrahydro-2-thioxopyrimidine analogs of combretastatin A-4,  20  (3): [10.1007/s00044-010-9334-1]

2. Upadhyay A, Gopal M, Srivastava C, Pandey ND.  (2011)  Synthesis and insecticidal activity of 3,4-dihydropyrimidine-2(1H)-thiones against the pulse beetle, Callosobruchus chinensis,  36  (4): [10.1584/jpestics.G11-13]

Source

Source(1):

• Scientific Literature