2-methyl-5-(quinazolin-4-ylamino)benzoic acid

C16H13N3O2 — CID 63652827

IUPAC2-methyl-5-(quinazolin-4-ylamino)benzoic acid
SMILESCc1ccc(Nc2ncnc3ccccc23)cc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-10-6-7-11(8-13(10)16(20)21)19-15-12-4-2-3-5-14(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyZPFDVPHVMZWMEN-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-5-(quinazolin-4-ylamino)benzoic acid

2-methyl-5-(quinazolin-4-ylamino)benzoic acid (PubChem CID 63652827) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methyl-5-(quinazolin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(quinazolin-4-ylamino)benzoic acid
PubChem CID63652827
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-methyl-5-(quinazolin-4-ylamino)benzoic acid
SMILESCc1ccc(Nc2ncnc3ccccc23)cc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-10-6-7-11(8-13(10)16(20)21)19-15-12-4-2-3-5-14(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19)
InChIKeyZPFDVPHVMZWMEN-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

5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
CID 21002903
2-[4-(quinazolin-4-ylamino)phenyl]acetic acid
CID 21002390
N-naphthalen-2-ylquinazolin-4-amine
CID 110434772
4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
4-(quinazolin-4-ylamino)phenol;hydrochloride
CID 2790603
2-methyl-5-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 63653356
4-anilinoquinazolin-6-ol;ethane
CID 91520479
2-chloro-1-N-phenyl-4-N-quinazolin-4-ylbenzene-1,4-diamine
CID 57151753
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(quinazolin-4-ylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(quinazolin-4-ylamino)benzoic acid (CID 63652827) is 2-methyl-5-(quinazolin-4-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(quinazolin-4-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(quinazolin-4-ylamino)benzoic acid is Cc1ccc(Nc2ncnc3ccccc23)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(quinazolin-4-ylamino)benzoic acid?
The InChIKey is ZPFDVPHVMZWMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10-6-7-11(8-13(10)16(20)21)19-15-12-4-2-3-5-14(12)17-9-18-15/h2-9H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-methyl-5-(quinazolin-4-ylamino)benzoic acid?
2-methyl-5-(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 2-methyl-5-(quinazolin-4-ylamino)benzoic acid is sourced from PubChem (CID 63652827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).