4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid

C14H14N2O2S — CID 61239753

IUPAC4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCCCc1cc(Sc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H14N2O2S/c1-2-3-11-8-13(16-9-15-11)19-12-6-4-10(5-7-12)14(17)18/h4-9H,2-3H2,1H3,(H,17,18)
InChIKeyQUZPICGECXGCRN-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.28
Rot. Bonds5

About 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid

4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid (PubChem CID 61239753) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid
PubChem CID61239753
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid
SMILESCCCc1cc(Sc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H14N2O2S/c1-2-3-11-8-13(16-9-15-11)19-12-6-4-10(5-7-12)14(17)18/h4-9H,2-3H2,1H3,(H,17,18)
InChIKeyQUZPICGECXGCRN-UHFFFAOYSA-N
XLogP3.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(6-propylpyrimidin-4-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

Related Compounds

6-(6-propylpyrimidin-4-yl)sulfanylpyridine-3-carboxylic acid
CID 61326953
4-(6-ethylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
CID 79140164
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
4-(4-chlorophenyl)sulfanylquinazoline-7-carboxylic acid
CID 63264403
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
2-(1-methylpyrazol-4-yl)sulfanyl-6-propylpyridine-4-carboxylic acid
CID 113380392
4,6-dimethylpyrimidine;4-sulfanylbenzoic acid
CID 70395158
5-methyl-2-(6-propylpyrimidin-4-yl)oxybenzoic acid
CID 61396377
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
CID 66285000
3-(6-propylpyrimidin-4-yl)sulfanylbutan-1-ol
CID 66137882
4-[(5-fluoro-2-pyridinyl)sulfanyl]benzoic acid
CID 61311578

Frequently Asked Questions

What is the IUPAC name of 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid (CID 61239753) is 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid is CCCc1cc(Sc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid?
The InChIKey is QUZPICGECXGCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-3-11-8-13(16-9-15-11)19-12-6-4-10(5-7-12)14(17)18/h4-9H,2-3H2,1H3,(H,17,18).
What are the key properties of 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid?
4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid has a molecular weight of 274.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propylpyrimidin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 61239753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).