6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C27H25BrN4O4 — CID 126319008

IUPAC6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(C)c1
InChIInChI=1S/C27H25BrN4O4/c1-3-4-11-25-30-23-13-12-21(28)15-22(23)27(33)31(25)29-16-20-9-6-10-24(32(34)35)26(20)36-17-19-8-5-7-18(2)14-19/h5-10,12-16H,3-4,11,17H2,1-2H3
InChIKeyMVODMALWPYKUHL-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.18
Rot. Bonds9

About 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126319008) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126319008
Molecular FormulaC27H25BrN4O4
Molecular Weight549.43 g/mol
Exact Mass548.11
IUPAC Name6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(C)c1
InChIInChI=1S/C27H25BrN4O4/c1-3-4-11-25-30-23-13-12-21(28)15-22(23)27(33)31(25)29-16-20-9-6-10-24(32(34)35)26(20)36-17-19-8-5-7-18(2)14-19/h5-10,12-16H,3-4,11,17H2,1-2H3
InChIKeyMVODMALWPYKUHL-UHFFFAOYSA-N
XLogP6.18
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.18
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-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-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-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313109
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326126
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126325526
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126336956
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 126317510
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307154
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126332194
6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126322169
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126319008) is 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is MVODMALWPYKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O4/c1-3-4-11-25-30-23-13-12-21(28)15-22(23)27(33)31(25)29-16-20-9-6-10-24(32(34)35)26(20)36-17-19-8-5-7-18(2)14-19/h5-10,12-16H,3-4,11,17H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 549.43 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126319008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).