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

C25H30N4O — CID 66492884

IUPAC7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(C)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C25H30N4O/c1-4-5-15-27-17-28(22-13-11-19(2)12-14-22)25-26-20(3)23(24(30)29(25)18-27)16-21-9-7-6-8-10-21/h6-14H,4-5,15-18H2,1-3H3
InChIKeyQTPUPSCEQVWRJJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.62
Rot. Bonds6

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

7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492884) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492884
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(C)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C25H30N4O/c1-4-5-15-27-17-28(22-13-11-19(2)12-14-22)25-26-20(3)23(24(30)29(25)18-27)16-21-9-7-6-8-10-21/h6-14H,4-5,15-18H2,1-3H3
InChIKeyQTPUPSCEQVWRJJ-UHFFFAOYSA-N
XLogP4.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492884) is 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCN1CN(c2ccc(C)cc2)c2nc(C)c(Cc3ccccc3)c(=O)n2C1.
What is the InChIKey of 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QTPUPSCEQVWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-4-5-15-27-17-28(22-13-11-19(2)12-14-22)25-26-20(3)23(24(30)29(25)18-27)16-21-9-7-6-8-10-21/h6-14H,4-5,15-18H2,1-3H3.
What are the key properties of 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 402.54 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).