3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid

C19H17N3O3 — CID 73295143

IUPAC3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1
InChIInChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyFBYCVMLHCSVEGU-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.90
Rot. Bonds5

About 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid

3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid (PubChem CID 73295143) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
PubChem CID73295143
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1
InChIInChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyFBYCVMLHCSVEGU-UHFFFAOYSA-N
XLogP3.90
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
Bisanilinopyrimidine, 6e
CID 70702136
3-[(Pyrimidin-2-yl)amino]benzoic acid
CID 16228585
3-({4-[(3-Methoxyphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138029
2-[(3,5-dimethylphenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 3427774
4-[2-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]ethyl]benzoic acid
CID 5271424
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[5-Fluoro-2-(2-methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
CID 145961565
4-[2-(2-Methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
CID 145961583
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
4-[[4-(4-Fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
CID 145977291

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The IUPAC name of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid (CID 73295143) is 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The canonical SMILES for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid is COc1ccnc(Nc2cc(C)cc(-c3cccc(C(=O)O)c3)c2)n1.
What is the InChIKey of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
The InChIKey is FBYCVMLHCSVEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-8-15(13-4-3-5-14(10-13)18(23)24)11-16(9-12)21-19-20-7-6-17(22-19)25-2/h3-11H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid?
3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid is sourced from PubChem (CID 73295143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).