methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate

C18H16ClN3O4 — CID 134098397

IUPACmethyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1Nc1nc(Cl)nc2ccccc12
InChIInChI=1S/C18H16ClN3O4/c1-24-14-8-11(17(23)26-3)13(9-15(14)25-2)20-16-10-6-4-5-7-12(10)21-18(19)22-16/h4-9H,1-3H3,(H,20,21,22)
InChIKeyYLLRZTZEBBAKGS-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate

methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate (PubChem CID 134098397) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate
PubChem CID134098397
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Namemethyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1Nc1nc(Cl)nc2ccccc12
InChIInChI=1S/C18H16ClN3O4/c1-24-14-8-11(17(23)26-3)13(9-15(14)25-2)20-16-10-6-4-5-7-12(10)21-18(19)22-16/h4-9H,1-3H3,(H,20,21,22)
InChIKeyYLLRZTZEBBAKGS-UHFFFAOYSA-N
XLogP3.83
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]benzoate
CID 1261711
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
CID 22692970
2-chloro-N-(2,4-dichlorophenyl)quinazolin-4-amine
CID 22692895
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
4-[(2-chloroquinazolin-4-yl)amino]benzoic acid
CID 22692967
N-(4-bromo-2-ethylphenyl)-2-chloroquinazolin-4-amine
CID 81289133
N-(5-bromo-2-chlorophenyl)-2-chloroquinazolin-4-amine
CID 63548575
methyl 4-(2-methoxyanilino)quinoline-2-carboxylate
CID 53113238
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-4,5-dimethoxybenzoate
CID 1296628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate (CID 134098397) is methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Cl)nc2ccccc12.
What is the InChIKey of methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate?
The InChIKey is YLLRZTZEBBAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-24-14-8-11(17(23)26-3)13(9-15(14)25-2)20-16-10-6-4-5-7-12(10)21-18(19)22-16/h4-9H,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate has a molecular weight of 373.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 134098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).