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

C26H32N4O — CID 66492892

IUPAC7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN(CCC(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C26H32N4O/c1-19(2)14-15-28-17-29(23-12-10-20(3)11-13-23)26-27-21(4)24(25(31)30(26)18-28)16-22-8-6-5-7-9-22/h5-13,19H,14-18H2,1-4H3
InChIKeyPUCMWZGKTAORGV-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.87
Rot. Bonds6

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

7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492892) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492892
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN(CCC(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C26H32N4O/c1-19(2)14-15-28-17-29(23-12-10-20(3)11-13-23)26-27-21(4)24(25(31)30(26)18-28)16-22-8-6-5-7-9-22/h5-13,19H,14-18H2,1-4H3
InChIKeyPUCMWZGKTAORGV-UHFFFAOYSA-N
XLogP4.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492892) is 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(N2CN(CCC(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is PUCMWZGKTAORGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-19(2)14-15-28-17-29(23-12-10-20(3)11-13-23)26-27-21(4)24(25(31)30(26)18-28)16-22-8-6-5-7-9-22/h5-13,19H,14-18H2,1-4H3.
What are the key properties of 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-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, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).