6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

C27H19BrN4O4 — CID 126302255

IUPAC6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrN4O4/c1-17-30-24-13-12-21(28)14-23(24)27(33)31(17)29-15-19-8-5-11-25(32(34)35)26(19)36-16-20-9-4-7-18-6-2-3-10-22(18)20/h2-15H,16H2,1H3
InChIKeyHBBZQUBFXATRKG-UHFFFAOYSA-N
MW543.38 g/mol
LogP5.99
Rot. Bonds6

About 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126302255) has the molecular formula C27H19BrN4O4 and a molecular weight of 543.38 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126302255
Molecular FormulaC27H19BrN4O4
Molecular Weight543.38 g/mol
Exact Mass542.06
IUPAC Name6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrN4O4/c1-17-30-24-13-12-21(28)14-23(24)27(33)31(17)29-15-19-8-5-11-25(32(34)35)26(19)36-16-20-9-4-7-18-6-2-3-10-22(18)20/h2-15H,16H2,1H3
InChIKeyHBBZQUBFXATRKG-UHFFFAOYSA-N
XLogP5.99
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.38
LogP ≤ 55.99
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-methyl-3-[[2-(naphthalen-1-ylmethoxy)-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-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293138
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728
6-bromo-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126314638
3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406178
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125
6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126311744
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126290615
6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284670
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282642
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126294350

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126302255) is 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1cccc2ccccc12.
What is the InChIKey of 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is HBBZQUBFXATRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O4/c1-17-30-24-13-12-21(28)14-23(24)27(33)31(17)29-15-19-8-5-11-25(32(34)35)26(19)36-16-20-9-4-7-18-6-2-3-10-22(18)20/h2-15H,16H2,1H3.
What are the key properties of 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 543.38 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).