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

C18H18ClN3O3 — CID 9012026

IUPAC(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3/c1-3-11(2)21-17(12-8-9-14(19)16(10-12)22(24)25)20-15-7-5-4-6-13(15)18(21)23/h4-11,17,20H,3H2,1-2H3/t11-,17+/m1/s1
InChIKeyAUZGPPQAGCTILX-DIFFPNOSSA-N
MW359.81 g/mol
LogP4.61
Rot. Bonds4

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

(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9012026) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9012026
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3/c1-3-11(2)21-17(12-8-9-14(19)16(10-12)22(24)25)20-15-7-5-4-6-13(15)18(21)23/h4-11,17,20H,3H2,1-2H3/t11-,17+/m1/s1
InChIKeyAUZGPPQAGCTILX-DIFFPNOSSA-N
XLogP4.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.61
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)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9012057
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
CID 46803666
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
2-(4-chloro-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 46613871
(2R)-3-[(2S)-butan-2-yl]-2-(2-chloro-5-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012075
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2S)-2-(4-chloro-3-nitrophenyl)-3-cyclopropyl-1,2-dihydroquinazolin-4-one
CID 9012094
(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)-2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 51389127
2-(4-chloro-3-nitrophenyl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
CID 19617499

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9012026) is (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is AUZGPPQAGCTILX-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-3-11(2)21-17(12-8-9-14(19)16(10-12)22(24)25)20-15-7-5-4-6-13(15)18(21)23/h4-11,17,20H,3H2,1-2H3/t11-,17+/m1/s1.
What are the key properties of (2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 359.81 g/mol, XLogP of 4.61, 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-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).