6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C29H28BrN3O2 — CID 126321689

IUPAC6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-20-7-9-22(10-8-20)19-35-25-14-11-21(12-15-25)18-31-33-28(23-5-3-2-4-6-23)32-27-16-13-24(30)17-26(27)29(33)34/h7-18,23H,2-6,19H2,1H3
InChIKeyVYUMRBLLTFIRAJ-UHFFFAOYSA-N
MW530.47 g/mol
LogP6.98
Rot. Bonds6

About 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126321689) has the molecular formula C29H28BrN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126321689
Molecular FormulaC29H28BrN3O2
Molecular Weight530.47 g/mol
Exact Mass529.14
IUPAC Name6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCc1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-20-7-9-22(10-8-20)19-35-25-14-11-21(12-15-25)18-31-33-28(23-5-3-2-4-6-23)32-27-16-13-24(30)17-26(27)29(33)34/h7-18,23H,2-6,19H2,1H3
InChIKeyVYUMRBLLTFIRAJ-UHFFFAOYSA-N
XLogP6.98
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.98
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-2-cyclohexyl-3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126341014
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323092
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
propan-2-yl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126325646
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318104

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126321689) is 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is Cc1ccc(COc2ccc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)cc2)cc1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is VYUMRBLLTFIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O2/c1-20-7-9-22(10-8-20)19-35-25-14-11-21(12-15-25)18-31-33-28(23-5-3-2-4-6-23)32-27-16-13-24(30)17-26(27)29(33)34/h7-18,23H,2-6,19H2,1H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 530.47 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).