N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride

C21H17ClN4O3 — CID 2792400

IUPACN-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIInChI=1S/C21H16N4O3.ClH/c1-28-19-12-11-15(25(26)27)13-18(19)23-21-16-9-5-6-10-17(16)22-20(24-21)14-7-3-2-4-8-14;/h2-13H,1H3,(H,22,23,24);1H
InChIKeyUWIXDVTVXZXVIX-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.38
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride

N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride (PubChem CID 2792400) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
PubChem CID2792400
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIInChI=1S/C21H16N4O3.ClH/c1-28-19-12-11-15(25(26)27)13-18(19)23-21-16-9-5-6-10-17(16)22-20(24-21)14-7-3-2-4-8-14;/h2-13H,1H3,(H,22,23,24);1H
InChIKeyUWIXDVTVXZXVIX-UHFFFAOYSA-N
XLogP5.38
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]phenol
CID 137206086
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
N-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-yloxyphenyl)quinazolin-4-amine
CID 3712512
N-(2-methoxy-5-nitrophenyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 5219745
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329
N-(2,4-dimethoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 1126120
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 4196930
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016
N-(2-bromo-5-nitrophenyl)-2-chloroquinazolin-4-amine
CID 22693180
N-(2-methoxy-5-nitrophenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 51180022
2-(2-fluorophenyl)-N-(2-methoxy-5-methylphenyl)quinazolin-4-amine
CID 4523898

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride (CID 2792400) is N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride is COc1ccc([N+](=O)[O-])cc1Nc1nc(-c2ccccc2)nc2ccccc12.Cl.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride?
The InChIKey is UWIXDVTVXZXVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3.ClH/c1-28-19-12-11-15(25(26)27)13-18(19)23-21-16-9-5-6-10-17(16)22-20(24-21)14-7-3-2-4-8-14;/h2-13H,1H3,(H,22,23,24);1H.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride?
N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride has a molecular weight of 408.85 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-phenylquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 2792400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).