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

C18H18BrN3O3 — CID 9012057

IUPAC(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O3/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+/m0/s1
InChIKeyPEZBJRZTRKZHLJ-APPDUMDISA-N
MW404.26 g/mol
LogP4.72
Rot. Bonds4

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

(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 9012057) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
PubChem CID9012057
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
SMILESCC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O3/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+/m0/s1
InChIKeyPEZBJRZTRKZHLJ-APPDUMDISA-N
XLogP4.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.72
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

(2S)-3-[(2R)-butan-2-yl]-2-(4-chloro-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012026
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
(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-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one
CID 9008204
(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
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one (CID 9012057) is (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one is CC[C@H](C)N1C(=O)c2ccccc2N[C@H]1c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is PEZBJRZTRKZHLJ-APPDUMDISA-N. The full InChI is InChI=1S/C18H18BrN3O3/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+/m0/s1.
What are the key properties of (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 404.26 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-3-nitrophenyl)-3-[(2S)-butan-2-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).