6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C29H26Br2ClN3O3 — CID 126323225

IUPAC6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1Cl
InChIInChI=1S/C29H26Br2ClN3O3/c1-37-26-15-22(31)13-20(27(26)38-17-19-9-5-6-10-24(19)32)16-33-35-28(18-7-3-2-4-8-18)34-25-12-11-21(30)14-23(25)29(35)36/h5-6,9-16,18H,2-4,7-8,17H2,1H3
InChIKeyOMMZJUIAXXMKMV-UHFFFAOYSA-N
MW659.81 g/mol
LogP8.09
Rot. Bonds7

About 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126323225) has the molecular formula C29H26Br2ClN3O3 and a molecular weight of 659.81 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126323225
Molecular FormulaC29H26Br2ClN3O3
Molecular Weight659.81 g/mol
Exact Mass657.00
IUPAC Name6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1Cl
InChIInChI=1S/C29H26Br2ClN3O3/c1-37-26-15-22(31)13-20(27(26)38-17-19-9-5-6-10-24(19)32)16-33-35-28(18-7-3-2-4-8-18)34-25-12-11-21(30)14-23(25)29(35)36/h5-6,9-16,18H,2-4,7-8,17H2,1H3
InChIKeyOMMZJUIAXXMKMV-UHFFFAOYSA-N
XLogP8.09
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 58.09
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-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319798
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
3-[[5-chloro-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126297056
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
CID 126311006
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302946
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126323225) is 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCc1ccccc1Cl.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is OMMZJUIAXXMKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Br2ClN3O3/c1-37-26-15-22(31)13-20(27(26)38-17-19-9-5-6-10-24(19)32)16-33-35-28(18-7-3-2-4-8-18)34-25-12-11-21(30)14-23(25)29(35)36/h5-6,9-16,18H,2-4,7-8,17H2,1H3.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 659.81 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126323225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).