6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C29H31BrN4O — CID 126317559

IUPAC6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCc1ccccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C
InChIInChI=1S/C29H31BrN4O/c1-4-21-10-8-9-13-27(21)33-19(2)16-23(20(33)3)18-31-34-28(22-11-6-5-7-12-22)32-26-15-14-24(30)17-25(26)29(34)35/h8-10,13-18,22H,4-7,11-12H2,1-3H3
InChIKeyFXUAKYVKIQXDQV-UHFFFAOYSA-N
MW531.50 g/mol
LogP7.06
Rot. Bonds5

About 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126317559) has the molecular formula C29H31BrN4O and a molecular weight of 531.50 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126317559
Molecular FormulaC29H31BrN4O
Molecular Weight531.50 g/mol
Exact Mass530.17
IUPAC Name6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCc1ccccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C
InChIInChI=1S/C29H31BrN4O/c1-4-21-10-8-9-13-27(21)33-19(2)16-23(20(33)3)18-31-34-28(22-11-6-5-7-12-22)32-26-15-14-24(30)17-25(26)29(34)35/h8-10,13-18,22H,4-7,11-12H2,1-3H3
InChIKeyFXUAKYVKIQXDQV-UHFFFAOYSA-N
XLogP7.06
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126321960
6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330245
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126326191
6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323092
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126330269
6-bromo-3-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126330132
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126307571
2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126293890

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126317559) is 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCc1ccccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1C.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is FXUAKYVKIQXDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O/c1-4-21-10-8-9-13-27(21)33-19(2)16-23(20(33)3)18-31-34-28(22-11-6-5-7-12-22)32-26-15-14-24(30)17-25(26)29(34)35/h8-10,13-18,22H,4-7,11-12H2,1-3H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 531.50 g/mol, XLogP of 7.06, 5 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-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).