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

C20H25FN4O — CID 66492766

IUPAC3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-3-18-14(2)22-20-24(17-10-8-15(21)9-11-17)12-23(13-25(20)19(18)26)16-6-4-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeySMPRIGBBEGMYCP-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.56
Rot. Bonds3

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

3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492766) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492766
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-3-18-14(2)22-20-24(17-10-8-15(21)9-11-17)12-23(13-25(20)19(18)26)16-6-4-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3
InChIKeySMPRIGBBEGMYCP-UHFFFAOYSA-N
XLogP3.56
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-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 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492766) is 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccc(F)cc1.
What is the InChIKey of 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is SMPRIGBBEGMYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-3-18-14(2)22-20-24(17-10-8-15(21)9-11-17)12-23(13-25(20)19(18)26)16-6-4-5-7-16/h8-11,16H,3-7,12-13H2,1-2H3.
What are the key properties of 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 356.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).