3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

C30H28N4O — CID 4655579

IUPAC3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C30H28N4O/c1-5-23-15-11-12-20(2)28(23)33-21(3)18-25(22(33)4)19-31-34-29(24-13-7-6-8-14-24)32-27-17-10-9-16-26(27)30(34)35/h6-19H,5H2,1-4H3
InChIKeyUVSDCRMQDLBTAN-UHFFFAOYSA-N
MW460.58 g/mol
LogP6.22
Rot. Bonds5

About 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one

3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 4655579) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID4655579
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCCc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C30H28N4O/c1-5-23-15-11-12-20(2)28(23)33-21(3)18-25(22(33)4)19-31-34-29(24-13-7-6-8-14-24)32-27-17-10-9-16-26(27)30(34)35/h6-19H,5H2,1-4H3
InChIKeyUVSDCRMQDLBTAN-UHFFFAOYSA-N
XLogP6.22
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 56.22
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

2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126313840
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
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
CID 3291481
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
CID 3483713
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
2-(5-chloro-1-benzofuran-2-yl)-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126289451
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
3-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295516
2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126283358
3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299231

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 4655579) is 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is CCc1cccc(C)c1-n1c(C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is UVSDCRMQDLBTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O/c1-5-23-15-11-12-20(2)28(23)33-21(3)18-25(22(33)4)19-31-34-29(24-13-7-6-8-14-24)32-27-17-10-9-16-26(27)30(34)35/h6-19H,5H2,1-4H3.
What are the key properties of 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 460.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 4655579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).