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

C25H29FN4O — CID 66492728

IUPAC7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC(C)C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O/c1-18(2)13-14-28-16-29(22-11-9-21(26)10-12-22)25-27-19(3)23(24(31)30(25)17-28)15-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyQBENORXRFGDERC-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.70
Rot. Bonds6

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

7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492728) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492728
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC(C)C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H29FN4O/c1-18(2)13-14-28-16-29(22-11-9-21(26)10-12-22)25-27-19(3)23(24(31)30(25)17-28)15-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyQBENORXRFGDERC-UHFFFAOYSA-N
XLogP4.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-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-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492728) is 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCC(C)C)CN2c1ccc(F)cc1.
What is the InChIKey of 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QBENORXRFGDERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18(2)13-14-28-16-29(22-11-9-21(26)10-12-22)25-27-19(3)23(24(31)30(25)17-28)15-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 420.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).