2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid

C18H18N4O4 — CID 87723952

IUPAC2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(-c2ccc3nc(N)nc(N)c3c2)c(OC)c1C
InChIInChI=1S/C18H18N4O4/c1-8-13(25-2)7-11(17(23)24)14(15(8)26-3)9-4-5-12-10(6-9)16(19)22-18(20)21-12/h4-7H,1-3H3,(H,23,24)(H4,19,20,21,22)
InChIKeyFQBRXCQQRPVGFG-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.49
Rot. Bonds4

About 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid

2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid (PubChem CID 87723952) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid
PubChem CID87723952
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid
SMILESCOc1cc(C(=O)O)c(-c2ccc3nc(N)nc(N)c3c2)c(OC)c1C
InChIInChI=1S/C18H18N4O4/c1-8-13(25-2)7-11(17(23)24)14(15(8)26-3)9-4-5-12-10(6-9)16(19)22-18(20)21-12/h4-7H,1-3H3,(H,23,24)(H4,19,20,21,22)
InChIKeyFQBRXCQQRPVGFG-UHFFFAOYSA-N
XLogP2.49
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid 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 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid?
The IUPAC name of 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid (CID 87723952) is 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid?
The canonical SMILES for 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid is COc1cc(C(=O)O)c(-c2ccc3nc(N)nc(N)c3c2)c(OC)c1C.
What is the InChIKey of 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid?
The InChIKey is FQBRXCQQRPVGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-8-13(25-2)7-11(17(23)24)14(15(8)26-3)9-4-5-12-10(6-9)16(19)22-18(20)21-12/h4-7H,1-3H3,(H,23,24)(H4,19,20,21,22).
What are the key properties of 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid?
2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid has a molecular weight of 354.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminoquinazolin-6-yl)-3,5-dimethoxy-4-methylbenzoic acid is sourced from PubChem (CID 87723952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).