4-[(8-methylquinazolin-2-yl)amino]benzoic acid

C16H13N3O2 — CID 150737082

IUPAC4-[(8-methylquinazolin-2-yl)amino]benzoic acid
SMILESCc1cccc2cnc(Nc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C16H13N3O2/c1-10-3-2-4-12-9-17-16(19-14(10)12)18-13-7-5-11(6-8-13)15(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyJTASPEZBOIAHOJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.38
Rot. Bonds3

About 4-[(8-methylquinazolin-2-yl)amino]benzoic acid

4-[(8-methylquinazolin-2-yl)amino]benzoic acid (PubChem CID 150737082) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(8-methylquinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-methylquinazolin-2-yl)amino]benzoic acid
PubChem CID150737082
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(8-methylquinazolin-2-yl)amino]benzoic acid
SMILESCc1cccc2cnc(Nc3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C16H13N3O2/c1-10-3-2-4-12-9-17-16(19-14(10)12)18-13-7-5-11(6-8-13)15(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyJTASPEZBOIAHOJ-UHFFFAOYSA-N
XLogP3.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(8-methylquinazolin-2-yl)amino]phenyl]acetamide
CID 59615252
N-methyl-4-[(8-methylquinazolin-2-yl)amino]-1H-pyrrole-2-carboxamide
CID 170037856
N-(3-isocyanophenyl)-8-methylquinazolin-2-amine
CID 59615256
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
N-cyclopropyl-2-methyl-6-[(8-methylquinazolin-2-yl)amino]-1H-benzimidazole-4-carboxamide
CID 56961741
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
N-(2,6-dimethylphenyl)-4-[(5-methyl-4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 72724706
4-(3,4-dimethylanilino)benzoic acid
CID 62230347

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methylquinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(8-methylquinazolin-2-yl)amino]benzoic acid (CID 150737082) is 4-[(8-methylquinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-methylquinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(8-methylquinazolin-2-yl)amino]benzoic acid is Cc1cccc2cnc(Nc3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[(8-methylquinazolin-2-yl)amino]benzoic acid?
The InChIKey is JTASPEZBOIAHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-3-2-4-12-9-17-16(19-14(10)12)18-13-7-5-11(6-8-13)15(20)21/h2-9H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(8-methylquinazolin-2-yl)amino]benzoic acid?
4-[(8-methylquinazolin-2-yl)amino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methylquinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 150737082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).