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

C21H30N4O — CID 66492531

IUPAC7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(C)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C21H30N4O/c1-5-7-8-13-23-14-24(18-11-9-16(3)10-12-18)21-22-17(4)19(6-2)20(26)25(21)15-23/h9-12H,5-8,13-15H2,1-4H3
InChIKeyQKQQJGDEXXVARS-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.98
Rot. Bonds6

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

7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492531) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492531
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(C)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C21H30N4O/c1-5-7-8-13-23-14-24(18-11-9-16(3)10-12-18)21-22-17(4)19(6-2)20(26)25(21)15-23/h9-12H,5-8,13-15H2,1-4H3
InChIKeyQKQQJGDEXXVARS-UHFFFAOYSA-N
XLogP3.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-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-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492531) is 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCCN1CN(c2ccc(C)cc2)c2nc(C)c(CC)c(=O)n2C1.
What is the InChIKey of 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QKQQJGDEXXVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-7-8-13-23-14-24(18-11-9-16(3)10-12-18)21-22-17(4)19(6-2)20(26)25(21)15-23/h9-12H,5-8,13-15H2,1-4H3.
What are the key properties of 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 354.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-methyl-1-(4-methylphenyl)-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).