3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C17H19F3N4O2 — CID 43865507

IUPAC3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCO)CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2/c1-11-12(2)21-16-23(9-22(6-7-25)10-24(16)15(11)26)14-5-3-4-13(8-14)17(18,19)20/h3-5,8,25H,6-7,9-10H2,1-2H3
InChIKeyIWHNAZJBHGILGO-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.24
Rot. Bonds3

About 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865507) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865507
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCO)CN2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N4O2/c1-11-12(2)21-16-23(9-22(6-7-25)10-24(16)15(11)26)14-5-3-4-13(8-14)17(18,19)20/h3-5,8,25H,6-7,9-10H2,1-2H3
InChIKeyIWHNAZJBHGILGO-UHFFFAOYSA-N
XLogP2.24
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865507) is 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(CCO)CN2c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is IWHNAZJBHGILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c1-11-12(2)21-16-23(9-22(6-7-25)10-24(16)15(11)26)14-5-3-4-13(8-14)17(18,19)20/h3-5,8,25H,6-7,9-10H2,1-2H3.
What are the key properties of 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 368.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).