3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C22H21BrN4O4 — CID 126294957

IUPAC3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21BrN4O4/c1-31-20-15(11-16(23)12-19(20)27(29)30)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h5-6,9-14H,2-4,7-8H2,1H3
InChIKeyBZWUEIQNUCMYGC-UHFFFAOYSA-N
MW485.34 g/mol
LogP5.01
Rot. Bonds5

About 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126294957) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126294957
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21BrN4O4/c1-31-20-15(11-16(23)12-19(20)27(29)30)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h5-6,9-14H,2-4,7-8H2,1H3
InChIKeyBZWUEIQNUCMYGC-UHFFFAOYSA-N
XLogP5.01
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 55.01
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 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-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

3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285795
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
methyl (2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126304780
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326148
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
6-bromo-3-[(5-bromo-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338822
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126283901
3-[[5-chloro-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301440
propan-2-yl 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126286169
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326526

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126294957) is 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is BZWUEIQNUCMYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-31-20-15(11-16(23)12-19(20)27(29)30)13-24-26-21(14-7-3-2-4-8-14)25-18-10-6-5-9-17(18)22(26)28/h5-6,9-14H,2-4,7-8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 485.34 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126294957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).