4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile

C28H21N5O — CID 3291481

IUPAC4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H21N5O/c1-19-16-23(20(2)32(19)24-14-12-21(17-29)13-15-24)18-30-33-27(22-8-4-3-5-9-22)31-26-11-7-6-10-25(26)28(33)34/h3-16,18H,1-2H3
InChIKeyFEDCNCQCFYRAKF-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.22
Rot. Bonds4

About 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile

4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile (PubChem CID 3291481) has the molecular formula C28H21N5O and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
PubChem CID3291481
Molecular FormulaC28H21N5O
Molecular Weight443.51 g/mol
Exact Mass443.17
IUPAC Name4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
SMILESCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C28H21N5O/c1-19-16-23(20(2)32(19)24-14-12-21(17-29)13-15-24)18-30-33-27(22-8-4-3-5-9-22)31-26-11-7-6-10-25(26)28(33)34/h3-16,18H,1-2H3
InChIKeyFEDCNCQCFYRAKF-UHFFFAOYSA-N
XLogP5.22
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4655579
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 7965531
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
CID 3483713
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126297614
3-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295516
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
(2R)-2-[4-[2,5-dimethyl-3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]pyrrol-1-yl]phenoxy]propanoic acid
CID 126291921
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126292192

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile (CID 3291481) is 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile is Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile?
The InChIKey is FEDCNCQCFYRAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O/c1-19-16-23(20(2)32(19)24-14-12-21(17-29)13-15-24)18-30-33-27(22-8-4-3-5-9-22)31-26-11-7-6-10-25(26)28(33)34/h3-16,18H,1-2H3.
What are the key properties of 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile?
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 3291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).