6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

C25H21BrClN3O2 — CID 126322038

IUPAC6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21BrClN3O2/c1-2-4-24-29-23-12-9-19(26)14-22(23)25(31)30(24)28-15-18-5-3-6-21(13-18)32-16-17-7-10-20(27)11-8-17/h3,5-15H,2,4,16H2,1H3
InChIKeyKWEDEVMXZUUVSX-UHFFFAOYSA-N
MW510.82 g/mol
LogP6.23
Rot. Bonds7

About 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126322038) has the molecular formula C25H21BrClN3O2 and a molecular weight of 510.82 g/mol. Its IUPAC name is 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126322038
Molecular FormulaC25H21BrClN3O2
Molecular Weight510.82 g/mol
Exact Mass509.05
IUPAC Name6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21BrClN3O2/c1-2-4-24-29-23-12-9-19(26)14-22(23)25(31)30(24)28-15-18-5-3-6-21(13-18)32-16-17-7-10-20(27)11-8-17/h3,5-15H,2,4,16H2,1H3
InChIKeyKWEDEVMXZUUVSX-UHFFFAOYSA-N
XLogP6.23
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332796
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126317572
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126337272
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126322038) is 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is KWEDEVMXZUUVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O2/c1-2-4-24-29-23-12-9-19(26)14-22(23)25(31)30(24)28-15-18-5-3-6-21(13-18)32-16-17-7-10-20(27)11-8-17/h3,5-15H,2,4,16H2,1H3.
What are the key properties of 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 510.82 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).