2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid

C16H13N3O4 — CID 21002903

IUPAC2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
SMILESCOc1ccc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1
InChIInChI=1S/C16H13N3O4/c1-23-10-3-4-13-11(7-10)15(18-8-17-13)19-9-2-5-14(20)12(6-9)16(21)22/h2-8,20H,1H3,(H,21,22)(H,17,18,19)
InChIKeyLKIJTIXVSKTCMW-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.79
Rot. Bonds4

About 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid

2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid (PubChem CID 21002903) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
PubChem CID21002903
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid
SMILESCOc1ccc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1
InChIInChI=1S/C16H13N3O4/c1-23-10-3-4-13-11(7-10)15(18-8-17-13)19-9-2-5-14(20)12(6-9)16(21)22/h2-8,20H,1H3,(H,21,22)(H,17,18,19)
InChIKeyLKIJTIXVSKTCMW-UHFFFAOYSA-N
XLogP2.79
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxy-4-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414259
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
[4-(4-benzoyl-3-chloroanilino)quinazolin-6-yl] acetate;hydrochloride
CID 18967593
5-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-hydroxybenzoic acid
CID 21004485
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid (CID 21002903) is 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid is COc1ccc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c2c1.
What is the InChIKey of 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid?
The InChIKey is LKIJTIXVSKTCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-23-10-3-4-13-11(7-10)15(18-8-17-13)19-9-2-5-14(20)12(6-9)16(21)22/h2-8,20H,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(6-methoxyquinazolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 21002903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).