3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid

C18H16ClN3O4 — CID 22692970

IUPAC3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
SMILESCOc1cc2nc(Cl)nc(Nc3cc(C(=O)O)ccc3C)c2cc1OC
InChIInChI=1S/C18H16ClN3O4/c1-9-4-5-10(17(23)24)6-12(9)20-16-11-7-14(25-2)15(26-3)8-13(11)21-18(19)22-16/h4-8H,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyFQXJKSFVJXMSCF-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.05
Rot. Bonds5

About 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid

3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid (PubChem CID 22692970) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
PubChem CID22692970
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
SMILESCOc1cc2nc(Cl)nc(Nc3cc(C(=O)O)ccc3C)c2cc1OC
InChIInChI=1S/C18H16ClN3O4/c1-9-4-5-10(17(23)24)6-12(9)20-16-11-7-14(25-2)15(26-3)8-13(11)21-18(19)22-16/h4-8H,1-3H3,(H,23,24)(H,20,21,22)
InChIKeyFQXJKSFVJXMSCF-UHFFFAOYSA-N
XLogP4.05
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenol
CID 22692956
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-hydroxybenzenesulfonic acid
CID 22693033
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
2-chloro-N-(2-chloro-4,6-dimethylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692713
6-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]hexanoic acid
CID 22693111
methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate
CID 134098397
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
2-chloro-6,7-dimethoxy-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 45262047
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
N-(2-bromo-5-nitrophenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693181

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid (CID 22692970) is 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid is COc1cc2nc(Cl)nc(Nc3cc(C(=O)O)ccc3C)c2cc1OC.
What is the InChIKey of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid?
The InChIKey is FQXJKSFVJXMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-9-4-5-10(17(23)24)6-12(9)20-16-11-7-14(25-2)15(26-3)8-13(11)21-18(19)22-16/h4-8H,1-3H3,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid?
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid has a molecular weight of 373.80 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 22692970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).