6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one

C27H25BrClN3O3 — CID 126316239

IUPAC6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-3-4-8-25-31-23-14-11-20(28)15-22(23)27(33)32(25)30-16-19-6-5-7-24(34-2)26(19)35-17-18-9-12-21(29)13-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyQBMXTRUWFJDTSK-UHFFFAOYSA-N
MW554.87 g/mol
LogP6.62
Rot. Bonds9

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

6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126316239) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126316239
Molecular FormulaC27H25BrClN3O3
Molecular Weight554.87 g/mol
Exact Mass553.08
IUPAC Name6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-3-4-8-25-31-23-14-11-20(28)15-22(23)27(33)32(25)30-16-19-6-5-7-24(34-2)26(19)35-17-18-9-12-21(29)13-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyQBMXTRUWFJDTSK-UHFFFAOYSA-N
XLogP6.62
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126333622
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126307638
6-bromo-2-butyl-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326126
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-3-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325297
6-bromo-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126324755
6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319683
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342014
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126316239) is 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is QBMXTRUWFJDTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-3-4-8-25-31-23-14-11-20(28)15-22(23)27(33)32(25)30-16-19-6-5-7-24(34-2)26(19)35-17-18-9-12-21(29)13-10-18/h5-7,9-16H,3-4,8,17H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 554.87 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126316239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).