4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid

C17H13N3O2 — CID 99942334

IUPAC4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H13N3O2/c1-11-4-5-12(17(21)22)9-14(11)16-19-8-6-15(20-16)13-3-2-7-18-10-13/h2-10H,1H3,(H,21,22)
InChIKeyNJWWRJRGRLQCKG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.21
Rot. Bonds3

About 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid

4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid (PubChem CID 99942334) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
PubChem CID99942334
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H13N3O2/c1-11-4-5-12(17(21)22)9-14(11)16-19-8-6-15(20-16)13-3-2-7-18-10-13/h2-10H,1H3,(H,21,22)
InChIKeyNJWWRJRGRLQCKG-UHFFFAOYSA-N
XLogP3.21
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
3,4-dipyridin-3-ylbenzoic acid
CID 46316417
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
8-pyridin-3-ylquinoline-6-carboxylic acid
CID 156718043
N-benzoyl-N-(4-pyridin-3-ylpyrimidin-2-yl)benzamide
CID 46224440
4-methyl-3-quinolin-7-ylbenzoic acid
CID 81475808
3-pyridin-3-ylbenzoic acid
CID 2795575
4-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767917
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
2-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyridine-4-carboxylic acid
CID 104826784

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid (CID 99942334) is 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid is Cc1ccc(C(=O)O)cc1-c1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid?
The InChIKey is NJWWRJRGRLQCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-11-4-5-12(17(21)22)9-14(11)16-19-8-6-15(20-16)13-3-2-7-18-10-13/h2-10H,1H3,(H,21,22).
What are the key properties of 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid?
4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 99942334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).