2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine

C22H17N5O2 — CID 5339803

IUPAC2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
SMILESCc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H17N5O2/c1-15-6-10-17(11-7-15)21-24-20-5-3-2-4-19(20)22(25-21)26-23-14-16-8-12-18(13-9-16)27(28)29/h2-14H,1H3,(H,24,25,26)/b23-14+
InChIKeyBNXJOTDRGNZZIK-OEAKJJBVSA-N
MW383.41 g/mol
LogP4.96
Rot. Bonds5

About 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine

2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine (PubChem CID 5339803) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
PubChem CID5339803
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine
SMILESCc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIInChI=1S/C22H17N5O2/c1-15-6-10-17(11-7-15)21-24-20-5-3-2-4-19(20)22(25-21)26-23-14-16-8-12-18(13-9-16)27(28)29/h2-14H,1H3,(H,24,25,26)/b23-14+
InChIKeyBNXJOTDRGNZZIK-OEAKJJBVSA-N
XLogP4.96
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-amine
CID 5339750
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
N-[(4-nitrophenyl)methylideneamino]-2-(trichloromethyl)quinazolin-4-amine
CID 4081353
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
2-(4-butylphenyl)-N-(4-nitrophenyl)quinazolin-4-amine
CID 23818931
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
CID 71482556
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 11729350
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-pyridin-4-ylquinazolin-4-amine
CID 3446041

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine?
The IUPAC name of 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine (CID 5339803) is 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine.
What is the SMILES notation for 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine?
The canonical SMILES for 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine is Cc1ccc(-c2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine?
The InChIKey is BNXJOTDRGNZZIK-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-15-6-10-17(11-7-15)21-24-20-5-3-2-4-19(20)22(25-21)26-23-14-16-8-12-18(13-9-16)27(28)29/h2-14H,1H3,(H,24,25,26)/b23-14+.
What are the key properties of 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine?
2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine has a molecular weight of 383.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-amine is sourced from PubChem (CID 5339803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).