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

C21H16N4O2 — CID 1187236

IUPACN-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H16N4O2/c1-14-6-10-16(11-7-14)22-21-18-4-2-3-5-19(18)23-20(24-21)15-8-12-17(13-9-15)25(26)27/h2-13H,1H3,(H,22,23,24)
InChIKeyNWHQEECADKFFEB-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.26
Rot. Bonds4

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

N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine (PubChem CID 1187236) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
PubChem CID1187236
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC NameN-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
SMILESCc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
InChIInChI=1S/C21H16N4O2/c1-14-6-10-16(11-7-14)22-21-18-4-2-3-5-19(18)23-20(24-21)15-8-12-17(13-9-15)25(26)27/h2-13H,1H3,(H,22,23,24)
InChIKeyNWHQEECADKFFEB-UHFFFAOYSA-N
XLogP5.26
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.26
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'}

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Related Compounds

2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
CID 23818931
2-(4-fluorophenyl)-N-(4-methylphenyl)quinazolin-4-amine
CID 135058525
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
CID 5339803
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
CID 2792400
2-[2-(4-methylanilino)quinolin-3-yl]-N-(4-methylphenyl)quinazolin-4-amine
CID 132500565
2-N-methyl-4-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 80761758
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 696673
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
CID 2792715
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 86176201

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine?
The IUPAC name of N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine (CID 1187236) is N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine is Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine?
The InChIKey is NWHQEECADKFFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-14-6-10-16(11-7-14)22-21-18-4-2-3-5-19(18)23-20(24-21)15-8-12-17(13-9-15)25(26)27/h2-13H,1H3,(H,22,23,24).
What are the key properties of N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine?
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 1187236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).