(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one

C18H19N3O3 — CID 9012010

IUPAC(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-3-12(2)20-17(13-8-10-14(11-9-13)21(23)24)19-16-7-5-4-6-15(16)18(20)22/h4-12,17,19H,3H2,1-2H3/t12-,17+/m1/s1
InChIKeyMWNXCBUEOGJVHB-PXAZEXFGSA-N
MW325.37 g/mol
LogP3.96
Rot. Bonds4

About (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9012010) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9012010
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O3/c1-3-12(2)20-17(13-8-10-14(11-9-13)21(23)24)19-16-7-5-4-6-15(16)18(20)22/h4-12,17,19H,3H2,1-2H3/t12-,17+/m1/s1
InChIKeyMWNXCBUEOGJVHB-PXAZEXFGSA-N
XLogP3.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012026
(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9012057
(2R)-3-[(2S)-butan-2-yl]-2-(2-chloro-5-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012075
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008120
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
(2R)-3-[(2R)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007953
(2R)-3-[(2S)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007955
(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008176

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9012010) is (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is MWNXCBUEOGJVHB-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-12(2)20-17(13-8-10-14(11-9-13)21(23)24)19-16-7-5-4-6-15(16)18(20)22/h4-12,17,19H,3H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 325.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).