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

C21H20F3N6O+ — CID 166760319

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-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(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)/p+1/i3D,4D,5D,6D,7D
InChIKeyAMVDFJQCXCHVEN-DKFMXDSJSA-O
MW434.46 g/mol
LogP3.19
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-6-ium-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-6-ium-3-one (PubChem CID 166760319) has the molecular formula C21H20F3N6O+ and a molecular weight of 434.46 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-6-ium-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-6-ium-3-one
PubChem CID166760319
Molecular FormulaC21H20F3N6O+
Molecular Weight434.46 g/mol
Exact Mass434.20
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-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(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)/p+1/i3D,4D,5D,6D,7D
InChIKeyAMVDFJQCXCHVEN-DKFMXDSJSA-O
XLogP3.19
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-6-ium-3-one with MolForge

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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-6-ium-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-6-ium-3-one (CID 166760319) 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-6-ium-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-6-ium-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-6-ium-3-one is [2H]c1c([2H])c([2H])c(-c2[nH+]c(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-6-ium-3-one?
The InChIKey is AMVDFJQCXCHVEN-DKFMXDSJSA-O. 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)/p+1/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-6-ium-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-6-ium-3-one has a molecular weight of 434.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-6-ium-3-one is sourced from PubChem (CID 166760319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).