2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide

C20H20N4O4 — CID 7534754

IUPAC2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
SMILESCCC[C@@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-6-17(14-7-4-3-5-8-14)22-19(25)12-23-13-21-18-10-9-15(24(27)28)11-16(18)20(23)26/h3-5,7-11,13,17H,2,6,12H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyCELGHCUNNISPSD-QGZVFWFLSA-N
MW380.40 g/mol
LogP2.96
Rot. Bonds7

About 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide

2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide (PubChem CID 7534754) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
PubChem CID7534754
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
SMILESCCC[C@@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1
InChIInChI=1S/C20H20N4O4/c1-2-6-17(14-7-4-3-5-8-14)22-19(25)12-23-13-21-18-10-9-15(24(27)28)11-16(18)20(23)26/h3-5,7-11,13,17H,2,6,12H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyCELGHCUNNISPSD-QGZVFWFLSA-N
XLogP2.96
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.96
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

N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
N-(3-methyl-1-phenylbutyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55373741
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8607668

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide?
The IUPAC name of 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide (CID 7534754) is 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide?
The canonical SMILES for 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide is CCC[C@@H](NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1.
What is the InChIKey of 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide?
The InChIKey is CELGHCUNNISPSD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-6-17(14-7-4-3-5-8-14)22-19(25)12-23-13-21-18-10-9-15(24(27)28)11-16(18)20(23)26/h3-5,7-11,13,17H,2,6,12H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide?
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide has a molecular weight of 380.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide is sourced from PubChem (CID 7534754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).