3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C24H28N4O — CID 66493213

IUPAC3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccc1)CN2c1ccc(C)c(C)c1
InChIInChI=1S/C24H28N4O/c1-5-22-19(4)25-24-27(21-12-11-17(2)18(3)13-21)15-26(16-28(24)23(22)29)14-20-9-7-6-8-10-20/h6-13H,5,14-16H2,1-4H3
InChIKeyPUVTZLQQIBMTNJ-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.30
Rot. Bonds4

About 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493213) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493213
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(Cc1ccccc1)CN2c1ccc(C)c(C)c1
InChIInChI=1S/C24H28N4O/c1-5-22-19(4)25-24-27(21-12-11-17(2)18(3)13-21)15-26(16-28(24)23(22)29)14-20-9-7-6-8-10-20/h6-13H,5,14-16H2,1-4H3
InChIKeyPUVTZLQQIBMTNJ-UHFFFAOYSA-N
XLogP4.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493213) is 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(Cc1ccccc1)CN2c1ccc(C)c(C)c1.
What is the InChIKey of 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is PUVTZLQQIBMTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-5-22-19(4)25-24-27(21-12-11-17(2)18(3)13-21)15-26(16-28(24)23(22)29)14-20-9-7-6-8-10-20/h6-13H,5,14-16H2,1-4H3.
What are the key properties of 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 388.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).