6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C29H29Br2N3O3 — CID 126317045

IUPAC6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C29H29Br2N3O3/c1-4-6-10-28-33-25-12-11-22(30)15-23(25)29(35)34(28)32-17-21-14-26(36-5-2)27(16-24(21)31)37-18-20-9-7-8-19(3)13-20/h7-9,11-17H,4-6,10,18H2,1-3H3
InChIKeyCLPNXROTPKSEOD-UHFFFAOYSA-N
MW627.38 g/mol
LogP7.43
Rot. Bonds10

About 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126317045) has the molecular formula C29H29Br2N3O3 and a molecular weight of 627.38 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126317045
Molecular FormulaC29H29Br2N3O3
Molecular Weight627.38 g/mol
Exact Mass625.06
IUPAC Name6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2cccc(C)c2)cc1Br
InChIInChI=1S/C29H29Br2N3O3/c1-4-6-10-28-33-25-12-11-22(30)15-23(25)29(35)34(28)32-17-21-14-26(36-5-2)27(16-24(21)31)37-18-20-9-7-8-19(3)13-20/h7-9,11-17H,4-6,10,18H2,1-3H3
InChIKeyCLPNXROTPKSEOD-UHFFFAOYSA-N
XLogP7.43
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.38
LogP ≤ 57.43
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-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126336956
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338153
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126318421
6-bromo-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327530
6-bromo-3-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298851
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126319008
6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293702
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307223

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126317045) is 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2cccc(C)c2)cc1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is CLPNXROTPKSEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Br2N3O3/c1-4-6-10-28-33-25-12-11-22(30)15-23(25)29(35)34(28)32-17-21-14-26(36-5-2)27(16-24(21)31)37-18-20-9-7-8-19(3)13-20/h7-9,11-17H,4-6,10,18H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 627.38 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126317045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).