6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine

C21H14ClN3O2 — CID 69169474

IUPAC6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
SMILESClc1cccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H14ClN3O2/c22-15-2-1-3-16(10-15)25-21-17-8-13(4-6-18(17)23-11-24-21)14-5-7-19-20(9-14)27-12-26-19/h1-11H,12H2,(H,23,24,25)
InChIKeyQHKHLSIWACIFLT-UHFFFAOYSA-N
MW375.82 g/mol
LogP5.42
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine (PubChem CID 69169474) has the molecular formula C21H14ClN3O2 and a molecular weight of 375.82 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
PubChem CID69169474
Molecular FormulaC21H14ClN3O2
Molecular Weight375.82 g/mol
Exact Mass375.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine
SMILESClc1cccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C21H14ClN3O2/c22-15-2-1-3-16(10-15)25-21-17-8-13(4-6-18(17)23-11-24-21)14-5-7-19-20(9-14)27-12-26-19/h1-11H,12H2,(H,23,24,25)
InChIKeyQHKHLSIWACIFLT-UHFFFAOYSA-N
XLogP5.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.82
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine 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 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine (CID 69169474) is 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine is Clc1cccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine?
The InChIKey is QHKHLSIWACIFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2/c22-15-2-1-3-16(10-15)25-21-17-8-13(4-6-18(17)23-11-24-21)14-5-7-19-20(9-14)27-12-26-19/h1-11H,12H2,(H,23,24,25).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine has a molecular weight of 375.82 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)quinazolin-4-amine is sourced from PubChem (CID 69169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).