methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate

C23H18ClN3O2 — CID 25130056

IUPACmethyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3Cl)nc(Nc3ccccc3C)c2c1
InChIInChI=1S/C23H18ClN3O2/c1-14-7-3-6-10-19(14)25-22-17-13-15(23(28)29-2)11-12-20(17)26-21(27-22)16-8-4-5-9-18(16)24/h3-13H,1-2H3,(H,25,26,27)
InChIKeyPBPBMNYIXGORPD-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.79
Rot. Bonds4

About methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate

methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate (PubChem CID 25130056) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate
PubChem CID25130056
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Namemethyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3Cl)nc(Nc3ccccc3C)c2c1
InChIInChI=1S/C23H18ClN3O2/c1-14-7-3-6-10-19(14)25-22-17-13-15(23(28)29-2)11-12-20(17)26-21(27-22)16-8-4-5-9-18(16)24/h3-13H,1-2H3,(H,25,26,27)
InChIKeyPBPBMNYIXGORPD-UHFFFAOYSA-N
XLogP5.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate 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-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate?
The IUPAC name of methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate (CID 25130056) is methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3Cl)nc(Nc3ccccc3C)c2c1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate?
The InChIKey is PBPBMNYIXGORPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-14-7-3-6-10-19(14)25-22-17-13-15(23(28)29-2)11-12-20(17)26-21(27-22)16-8-4-5-9-18(16)24/h3-13H,1-2H3,(H,25,26,27).
What are the key properties of methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate?
methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate has a molecular weight of 403.87 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-4-(2-methylanilino)quinazoline-6-carboxylate is sourced from PubChem (CID 25130056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).