6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C23H17BrN4O4 — CID 126297710

IUPAC6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H17BrN4O4/c1-15-26-22-10-7-18(24)12-21(22)23(29)27(15)25-13-17-3-2-4-20(11-17)32-14-16-5-8-19(9-6-16)28(30)31/h2-13H,14H2,1H3
InChIKeyQEJDRYPAIZYBSP-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.84
Rot. Bonds6

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

6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126297710) has the molecular formula C23H17BrN4O4 and a molecular weight of 493.32 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126297710
Molecular FormulaC23H17BrN4O4
Molecular Weight493.32 g/mol
Exact Mass492.04
IUPAC Name6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H17BrN4O4/c1-15-26-22-10-7-18(24)12-21(22)23(29)27(15)25-13-17-3-2-4-20(11-17)32-14-16-5-8-19(9-6-16)28(30)31/h2-13H,14H2,1H3
InChIKeyQEJDRYPAIZYBSP-UHFFFAOYSA-N
XLogP4.84
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.84
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'}

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Related Compounds

6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292484
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126288296
6-bromo-3-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126301139
6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126322169
6-bromo-3-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298006
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
6-bromo-3-[[3-methoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126299078
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018
6-bromo-2-methyl-3-[[3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126307319
6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126322038
6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292358
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126317572

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126297710) is 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is QEJDRYPAIZYBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4/c1-15-26-22-10-7-18(24)12-21(22)23(29)27(15)25-13-17-3-2-4-20(11-17)32-14-16-5-8-19(9-6-16)28(30)31/h2-13H,14H2,1H3.
What are the key properties of 6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 493.32 g/mol, XLogP of 4.84, 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-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).