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

C21H28N4O2 — CID 66493415

IUPAC3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-4-17-15(2)22-21-24(18-11-7-8-12-19(18)27-3)13-23(14-25(21)20(17)26)16-9-5-6-10-16/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3
InChIKeyXAKFHGNDACTYSL-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.43
Rot. Bonds4

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

3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493415) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493415
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccccc1OC
InChIInChI=1S/C21H28N4O2/c1-4-17-15(2)22-21-24(18-11-7-8-12-19(18)27-3)13-23(14-25(21)20(17)26)16-9-5-6-10-16/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3
InChIKeyXAKFHGNDACTYSL-UHFFFAOYSA-N
XLogP3.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493415) is 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCC1)CN2c1ccccc1OC.
What is the InChIKey of 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is XAKFHGNDACTYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-17-15(2)22-21-24(18-11-7-8-12-19(18)27-3)13-23(14-25(21)20(17)26)16-9-5-6-10-16/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 368.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).