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

C29H26N4O — CID 5159761

IUPAC3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1
InChIInChI=1S/C29H26N4O/c1-19-14-20(2)16-25(15-19)32-21(3)17-24(22(32)4)18-30-33-28(23-10-6-5-7-11-23)31-27-13-9-8-12-26(27)29(33)34/h5-18H,1-4H3
InChIKeyLXYGOPINGREZOW-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.97
Rot. Bonds4

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

3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 5159761) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID5159761
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCc1cc(C)cc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1
InChIInChI=1S/C29H26N4O/c1-19-14-20(2)16-25(15-19)32-21(3)17-24(22(32)4)18-30-33-28(23-10-6-5-7-11-23)31-27-13-9-8-12-26(27)29(33)34/h5-18H,1-4H3
InChIKeyLXYGOPINGREZOW-UHFFFAOYSA-N
XLogP5.97
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.97
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-(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]-3-methylbenzoic acid
CID 3483713
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
2-(1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126283358
3-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 7965531
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 4044155
3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299231
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126297614
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302094
2-(1-benzofuran-2-yl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126310859

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one (CID 5159761) is 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is Cc1cc(C)cc(-n2c(C)cc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)c2C)c1.
What is the InChIKey of 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is LXYGOPINGREZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c1-19-14-20(2)16-25(15-19)32-21(3)17-24(22(32)4)18-30-33-28(23-10-6-5-7-11-23)31-27-13-9-8-12-26(27)29(33)34/h5-18H,1-4H3.
What are the key properties of 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 446.55 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 5159761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).