[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone

C27H17ClN4O3 — CID 23735046

IUPAC[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H17ClN4O3/c28-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)31-27(29-23)30-24-14-12-20(32(34)35)16-22(24)26(33)18-9-5-2-6-10-18/h1-16H,(H,29,30,31)
InChIKeyDDKDCHZTAYYOTA-UHFFFAOYSA-N
MW480.91 g/mol
LogP6.83
Rot. Bonds6

About [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone

[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone (PubChem CID 23735046) has the molecular formula C27H17ClN4O3 and a molecular weight of 480.91 g/mol. Its IUPAC name is [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
PubChem CID23735046
Molecular FormulaC27H17ClN4O3
Molecular Weight480.91 g/mol
Exact Mass480.10
IUPAC Name[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H17ClN4O3/c28-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)31-27(29-23)30-24-14-12-20(32(34)35)16-22(24)26(33)18-9-5-2-6-10-18/h1-16H,(H,29,30,31)
InChIKeyDDKDCHZTAYYOTA-UHFFFAOYSA-N
XLogP6.83
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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

[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
N-(2-benzoyl-4-bromophenyl)-4-[(6-chloro-4-phenylquinazolin-2-yl)amino]benzamide
CID 3393885
6-chloro-2-(4-nitrophenyl)-4-phenylquinazoline
CID 15566178
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
N-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]-2-methylphenyl]benzamide
CID 140595625
3-[(6-nitro-4-phenylquinazolin-2-yl)amino]propanoic acid
CID 6426193
6-chloro-N-(4,6-dimethylpyrimidin-2-yl)-4-phenylquinazolin-2-amine
CID 90254100
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
(3R)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoate
CID 2056663
(3S)-3-[(6-nitro-4-phenylquinazolin-2-yl)amino]-3-phenylpropanoic acid
CID 1420256
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681

Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone (CID 23735046) is [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone?
The InChIKey is DDKDCHZTAYYOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN4O3/c28-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)31-27(29-23)30-24-14-12-20(32(34)35)16-22(24)26(33)18-9-5-2-6-10-18/h1-16H,(H,29,30,31).
What are the key properties of [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone?
[2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone has a molecular weight of 480.91 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-4-phenylquinazolin-2-yl)amino]-5-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 23735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).