6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

C22H23BrN4O4 — CID 126332642

IUPAC6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H23BrN4O4/c1-4-7-20-25-18-11-10-16(23)12-17(18)22(28)26(20)24-13-15-8-6-9-19(27(29)30)21(15)31-14(3)5-2/h6,8-14H,4-5,7H2,1-3H3/t14-/m1/s1
InChIKeyLAASGIMRXFOTGX-CQSZACIVSA-N
MW487.35 g/mol
LogP5.08
Rot. Bonds8

About 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126332642) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126332642
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H23BrN4O4/c1-4-7-20-25-18-11-10-16(23)12-17(18)22(28)26(20)24-13-15-8-6-9-19(27(29)30)21(15)31-14(3)5-2/h6,8-14H,4-5,7H2,1-3H3/t14-/m1/s1
InChIKeyLAASGIMRXFOTGX-CQSZACIVSA-N
XLogP5.08
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126338159
propan-2-yl 2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126316735
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126329255
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126325526
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343424
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755
6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302245
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126319008
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126332642) is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)CC.
What is the InChIKey of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is LAASGIMRXFOTGX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-4-7-20-25-18-11-10-16(23)12-17(18)22(28)26(20)24-13-15-8-6-9-19(27(29)30)21(15)31-14(3)5-2/h6,8-14H,4-5,7H2,1-3H3/t14-/m1/s1.
What are the key properties of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 487.35 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126332642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).