2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one

C19H19N3O4 — CID 167631172

IUPAC2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O4/c1-4-12(2)18-20-17-10-7-14(22(24)25)11-16(17)19(23)21(18)13-5-8-15(26-3)9-6-13/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyNUZHWPUCAVMGEG-LBPRGKRZSA-N
MW353.38 g/mol
LogP3.82
Rot. Bonds5

About 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one

2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one (PubChem CID 167631172) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
PubChem CID167631172
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O4/c1-4-12(2)18-20-17-10-7-14(22(24)25)11-16(17)19(23)21(18)13-5-8-15(26-3)9-6-13/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyNUZHWPUCAVMGEG-LBPRGKRZSA-N
XLogP3.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
CID 4316745
6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126324802
3-(1-methoxypropan-2-yl)-2-methyl-6-nitroquinazolin-4-one
CID 162429501
[(1S)-1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-propylazanium
CID 7365239
3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24720134
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
2-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrido[2,3-h]quinazolin-4-one
CID 11133653
3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
CID 24762047

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The IUPAC name of 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one (CID 167631172) is 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one is CC[C@H](C)c1nc2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
The InChIKey is NUZHWPUCAVMGEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-4-12(2)18-20-17-10-7-14(22(24)25)11-16(17)19(23)21(18)13-5-8-15(26-3)9-6-13/h5-12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one?
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one has a molecular weight of 353.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 167631172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).