5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C21H19F3N6O — CID 156864139

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(CCC(F)(F)F)nc3c2-c2cc(C)nc(C)c2)c([2H])c1[2H]
InChIInChI=1S/C21H19F3N6O/c1-12-10-15(11-13(2)26-12)16-17(14-6-4-3-5-7-14)27-19(25)30-18(16)28-29(20(30)31)9-8-21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H2,25,27)/i3D,4D,5D,6D,7D
InChIKeyAMVDFJQCXCHVEN-DKFMXDSJSA-N
MW433.45 g/mol
LogP3.77
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864139) has the molecular formula C21H19F3N6O and a molecular weight of 433.45 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864139
Molecular FormulaC21H19F3N6O
Molecular Weight433.45 g/mol
Exact Mass433.19
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(CCC(F)(F)F)nc3c2-c2cc(C)nc(C)c2)c([2H])c1[2H]
InChIInChI=1S/C21H19F3N6O/c1-12-10-15(11-13(2)26-12)16-17(14-6-4-3-5-7-14)27-19(25)30-18(16)28-29(20(30)31)9-8-21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H2,25,27)/i3D,4D,5D,6D,7D
InChIKeyAMVDFJQCXCHVEN-DKFMXDSJSA-N
XLogP3.77
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864017
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760319
5-amino-2-[(6-amino-5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863977
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863865
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-methoxy-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760314
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863921
methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
CID 156863985
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(pyridazin-3-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863991
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 170199914

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864139) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is [2H]c1c([2H])c([2H])c(-c2nc(N)n3c(=O)n(CCC(F)(F)F)nc3c2-c2cc(C)nc(C)c2)c([2H])c1[2H].
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is AMVDFJQCXCHVEN-DKFMXDSJSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-10-15(11-13(2)26-12)16-17(14-6-4-3-5-7-14)27-19(25)30-18(16)28-29(20(30)31)9-8-21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H2,25,27)/i3D,4D,5D,6D,7D.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 433.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).