4-methyl-3-(quinazolin-4-ylamino)benzoic acid

C16H13N3O2 — CID 110434771

IUPAC4-methyl-3-(quinazolin-4-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1ncnc2ccccc12
InChIInChI=1S/C16H13N3O2/c1-10-6-7-11(16(20)21)8-14(10)19-15-12-4-2-3-5-13(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyYCCNDTVIHCKWBW-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.38
Rot. Bonds3

About 4-methyl-3-(quinazolin-4-ylamino)benzoic acid

4-methyl-3-(quinazolin-4-ylamino)benzoic acid (PubChem CID 110434771) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-methyl-3-(quinazolin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(quinazolin-4-ylamino)benzoic acid
PubChem CID110434771
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-methyl-3-(quinazolin-4-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1ncnc2ccccc12
InChIInChI=1S/C16H13N3O2/c1-10-6-7-11(16(20)21)8-14(10)19-15-12-4-2-3-5-13(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyYCCNDTVIHCKWBW-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

4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
4-(2-methoxyanilino)quinazoline-7-carboxylic acid
CID 1414161
N-(2,4-dimethylphenyl)quinazolin-4-amine
CID 2806519
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
2-methyl-2-(quinazolin-4-ylamino)propanoic acid
CID 61261745
4-methyl-2-(quinazolin-4-ylamino)phenol
CID 725411
4-(propylamino)quinazoline-7-carboxylic acid
CID 2061674
N-(5-methyl-1-phenylpyrazol-4-yl)quinazolin-4-amine
CID 133387317
6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(quinazolin-4-ylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(quinazolin-4-ylamino)benzoic acid (CID 110434771) is 4-methyl-3-(quinazolin-4-ylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(quinazolin-4-ylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(quinazolin-4-ylamino)benzoic acid is Cc1ccc(C(=O)O)cc1Nc1ncnc2ccccc12.
What is the InChIKey of 4-methyl-3-(quinazolin-4-ylamino)benzoic acid?
The InChIKey is YCCNDTVIHCKWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-6-7-11(16(20)21)8-14(10)19-15-12-4-2-3-5-13(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-methyl-3-(quinazolin-4-ylamino)benzoic acid?
4-methyl-3-(quinazolin-4-ylamino)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-methyl-3-(quinazolin-4-ylamino)benzoic acid is sourced from PubChem (CID 110434771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).