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

C27H27FN4O — CID 126284064

IUPAC2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O/c1-18-16-21(19(2)31(18)23-14-12-22(28)13-15-23)17-29-32-26(20-8-4-3-5-9-20)30-25-11-7-6-10-24(25)27(32)33/h6-7,10-17,20H,3-5,8-9H2,1-2H3
InChIKeyBRSBTULEWPNLNL-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.87
Rot. Bonds4

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

2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126284064) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126284064
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H27FN4O/c1-18-16-21(19(2)31(18)23-14-12-22(28)13-15-23)17-29-32-26(20-8-4-3-5-9-20)30-25-11-7-6-10-24(25)27(32)33/h6-7,10-17,20H,3-5,8-9H2,1-2H3
InChIKeyBRSBTULEWPNLNL-UHFFFAOYSA-N
XLogP5.87
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.87
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'}

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Related Compounds

6-bromo-2-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126321960
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-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330245
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126293890
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126317559
6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323092
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 7965531
3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126284064) is 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is BRSBTULEWPNLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18-16-21(19(2)31(18)23-14-12-22(28)13-15-23)17-29-32-26(20-8-4-3-5-9-20)30-25-11-7-6-10-24(25)27(32)33/h6-7,10-17,20H,3-5,8-9H2,1-2H3.
What are the key properties of 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 442.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126284064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).