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

C26H32N4O — CID 66492832

IUPAC7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(CC)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C26H32N4O/c1-4-6-16-28-18-29(23-14-12-21(5-2)13-15-23)26-27-20(3)24(25(31)30(26)19-28)17-22-10-8-7-9-11-22/h7-15H,4-6,16-19H2,1-3H3
InChIKeyGJECQGWMGWGKLU-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.87
Rot. Bonds7

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

7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492832) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492832
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(CC)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C26H32N4O/c1-4-6-16-28-18-29(23-14-12-21(5-2)13-15-23)26-27-20(3)24(25(31)30(26)19-28)17-22-10-8-7-9-11-22/h7-15H,4-6,16-19H2,1-3H3
InChIKeyGJECQGWMGWGKLU-UHFFFAOYSA-N
XLogP4.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-benzyl-3-butyl-1-(4-ethylphenyl)-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 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492832) is 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCN1CN(c2ccc(CC)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1.
What is the InChIKey of 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is GJECQGWMGWGKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-4-6-16-28-18-29(23-14-12-21(5-2)13-15-23)26-27-20(3)24(25(31)30(26)19-28)17-22-10-8-7-9-11-22/h7-15H,4-6,16-19H2,1-3H3.
What are the key properties of 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 416.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).