2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine

C24H22N4O2 — CID 23818931

IUPAC2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
SMILESCCCCc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H22N4O2/c1-2-3-6-17-9-11-18(12-10-17)23-26-22-8-5-4-7-21(22)24(27-23)25-19-13-15-20(16-14-19)28(29)30/h4-5,7-16H,2-3,6H2,1H3,(H,25,26,27)
InChIKeyBMLZMVJZGVTQDL-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.29
Rot. Bonds7

About 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine

2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine (PubChem CID 23818931) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
PubChem CID23818931
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
SMILESCCCCc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C24H22N4O2/c1-2-3-6-17-9-11-18(12-10-17)23-26-22-8-5-4-7-21(22)24(27-23)25-19-13-15-20(16-14-19)28(29)30/h4-5,7-16H,2-3,6H2,1H3,(H,25,26,27)
InChIKeyBMLZMVJZGVTQDL-UHFFFAOYSA-N
XLogP6.29
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-butylphenyl)-N-(4-nitrophenyl)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 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine?
The IUPAC name of 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine (CID 23818931) is 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine is CCCCc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine?
The InChIKey is BMLZMVJZGVTQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-2-3-6-17-9-11-18(12-10-17)23-26-22-8-5-4-7-21(22)24(27-23)25-19-13-15-20(16-14-19)28(29)30/h4-5,7-16H,2-3,6H2,1H3,(H,25,26,27).
What are the key properties of 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine?
2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine has a molecular weight of 398.47 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 23818931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).