6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C25H27Br2N3O3 — CID 126326964

IUPAC6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC(C)C
InChIInChI=1S/C25H27Br2N3O3/c1-15(2)33-23-17(11-19(27)13-22(23)32-3)14-28-30-24(16-7-5-4-6-8-16)29-21-10-9-18(26)12-20(21)25(30)31/h9-16H,4-8H2,1-3H3
InChIKeyCWBLYTQDEKXYON-UHFFFAOYSA-N
MW577.32 g/mol
LogP6.65
Rot. Bonds6

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

6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126326964) has the molecular formula C25H27Br2N3O3 and a molecular weight of 577.32 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126326964
Molecular FormulaC25H27Br2N3O3
Molecular Weight577.32 g/mol
Exact Mass575.04
IUPAC Name6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC(C)C
InChIInChI=1S/C25H27Br2N3O3/c1-15(2)33-23-17(11-19(27)13-22(23)32-3)14-28-30-24(16-7-5-4-6-8-16)29-21-10-9-18(26)12-20(21)25(30)31/h9-16H,4-8H2,1-3H3
InChIKeyCWBLYTQDEKXYON-UHFFFAOYSA-N
XLogP6.65
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.32
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
propan-2-yl 2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126302101
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126342598
2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126319916
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126326964) is 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OC(C)C.
What is the InChIKey of 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is CWBLYTQDEKXYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Br2N3O3/c1-15(2)33-23-17(11-19(27)13-22(23)32-3)14-28-30-24(16-7-5-4-6-8-16)29-21-10-9-18(26)12-20(21)25(30)31/h9-16H,4-8H2,1-3H3.
What are the key properties of 6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 577.32 g/mol, XLogP of 6.65, 6 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-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126326964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).