3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

C22H19ClN4O — CID 7965531

IUPAC3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O/c1-14-12-17(15(2)26(14)19-10-8-18(23)9-11-19)13-24-27-16(3)25-21-7-5-4-6-20(21)22(27)28/h4-13H,1-3H3/b24-13-
InChIKeyKFWFEXAEZATWHW-CFRMEGHHSA-N
MW390.87 g/mol
LogP4.65
Rot. Bonds3

About 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one

3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 7965531) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID7965531
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
SMILESCc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN4O/c1-14-12-17(15(2)26(14)19-10-8-18(23)9-11-19)13-24-27-16(3)25-21-7-5-4-6-20(21)22(27)28/h4-13H,1-3H3/b24-13-
InChIKeyKFWFEXAEZATWHW-CFRMEGHHSA-N
XLogP4.65
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.65
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

3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
CID 3291481
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126304919
6-bromo-3-[[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126296368
6-bromo-3-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126292092
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-[4-(2,2-dimethylpropoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126290217
3-[(E)-[4-(4-chlorophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 52915607
3-[(E)-(2-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6908041
2-[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetic acid
CID 126304521

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one (CID 7965531) is 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is Cc1cc(/C=N\n2c(C)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is KFWFEXAEZATWHW-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-14-12-17(15(2)26(14)19-10-8-18(23)9-11-19)13-24-27-16(3)25-21-7-5-4-6-20(21)22(27)28/h4-13H,1-3H3/b24-13-.
What are the key properties of 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one?
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 390.87 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 7965531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).