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2-(4,6-dimethoxypyrimidin-2-yloxy)-5-fluorobenzoic acid ID: ALA2289335
PubChem CID: 15611938
Max Phase: Preclinical
Molecular Formula: C13H11FN2O5
Molecular Weight: 294.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)nc(Oc2ccc(F)cc2C(=O)O)n1
Standard InChI: InChI=1S/C13H11FN2O5/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)
Standard InChI Key: SXICUERZBFKSAR-UHFFFAOYSA-N
Molfile:
RDKit 2D
21 22 0 0 0 0 0 0 0 0999 V2000
7.4936 -8.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4925 -9.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2005 -9.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9102 -9.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 -8.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1987 -8.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6185 -9.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6198 -10.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9115 -10.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9124 -11.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6213 -12.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3307 -11.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3263 -10.9247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2051 -12.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4970 -11.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0405 -12.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0446 -12.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6151 -8.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3243 -8.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 -7.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 -8.0689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
4 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
10 14 1 0
14 15 1 0
12 16 1 0
16 17 1 0
18 19 1 0
18 20 2 0
5 18 1 0
1 21 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 294.24Molecular Weight (Monoisotopic): 294.0652AlogP: 2.12#Rotatable Bonds: 5Polar Surface Area: 90.77Molecular Species: ACIDHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.16CX Basic pKa: 0.04CX LogP: 2.90CX LogD: -0.55Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.90Np Likeness Score: -1.16
References 1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T. (1996) Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids, 21 (3): [10.1584/jpestics.21.293 ]