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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).