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

C28H24N4O — CID 5126923

IUPAC3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H24N4O/c1-20-17-24(21(2)31(20)19-22-11-5-3-6-12-22)18-29-32-27(23-13-7-4-8-14-23)30-26-16-10-9-15-25(26)28(32)33/h3-18H,19H2,1-2H3
InChIKeyVOXDKDRLQLSEDO-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.41
Rot. Bonds5

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

3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 5126923) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID5126923
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C28H24N4O/c1-20-17-24(21(2)31(20)19-22-11-5-3-6-12-22)18-29-32-27(23-13-7-4-8-14-23)30-26-16-10-9-15-25(26)28(32)33/h3-18H,19H2,1-2H3
InChIKeyVOXDKDRLQLSEDO-UHFFFAOYSA-N
XLogP5.41
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126307982
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5159761
3-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 5190057
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126283695
3-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4655579
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]benzonitrile
CID 3291481
3-[[4-(dimethylamino)-2-phenylmethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409625
3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407233
4-[2,5-dimethyl-3-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]pyrrol-1-yl]-3-methylbenzoic acid
CID 3483713
3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405167
3-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126410693

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one (CID 5126923) is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one is Cc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is VOXDKDRLQLSEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O/c1-20-17-24(21(2)31(20)19-22-11-5-3-6-12-22)18-29-32-27(23-13-7-4-8-14-23)30-26-16-10-9-15-25(26)28(32)33/h3-18H,19H2,1-2H3.
What are the key properties of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 432.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 5126923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).