2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

C13H12N2O4S — CID 2736221

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyDFQPVZIMUBRHGM-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.34
Rot. Bonds5

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 2736221) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID2736221
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyDFQPVZIMUBRHGM-UHFFFAOYSA-N
XLogP2.34
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (CID 2736221) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is COc1cc(OC)nc(Sc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is DFQPVZIMUBRHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 2736221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).