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

C16H18F3N6O2+ — CID 166760314

IUPAC5-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
SMILESCOc1[nH+]c(N)n2c(=O)n(CCC(F)(F)F)nc2c1-c1cc(C)nc(C)c1
InChIInChI=1S/C16H17F3N6O2/c1-8-6-10(7-9(2)21-8)11-12-23-24(5-4-16(17,18)19)15(26)25(12)14(20)22-13(11)27-3/h6-7H,4-5H2,1-3H3,(H2,20,22)/p+1
InChIKeySPFXIYDHFGHNSG-UHFFFAOYSA-O
MW383.35 g/mol
LogP1.53
Rot. Bonds4

About 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

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 (PubChem CID 166760314) has the molecular formula C16H18F3N6O2+ and a molecular weight of 383.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166760314
Molecular FormulaC16H18F3N6O2+
Molecular Weight383.35 g/mol
Exact Mass383.14
IUPAC Name5-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
SMILESCOc1[nH+]c(N)n2c(=O)n(CCC(F)(F)F)nc2c1-c1cc(C)nc(C)c1
InChIInChI=1S/C16H17F3N6O2/c1-8-6-10(7-9(2)21-8)11-12-23-24(5-4-16(17,18)19)15(26)25(12)14(20)22-13(11)27-3/h6-7H,4-5H2,1-3H3,(H2,20,22)/p+1
InChIKeySPFXIYDHFGHNSG-UHFFFAOYSA-O
XLogP1.53
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1[nH+]c(N)n2c(=O)n(CCC(F)(F)F)nc2c1-c1cc(C)nc(C)c1.
What is the InChIKey of 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?
The InChIKey is SPFXIYDHFGHNSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17F3N6O2/c1-8-6-10(7-9(2)21-8)11-12-23-24(5-4-16(17,18)19)15(26)25(12)14(20)22-13(11)27-3/h6-7H,4-5H2,1-3H3,(H2,20,22)/p+1.
What are the key properties of 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?
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 has a molecular weight of 383.35 g/mol, XLogP of 1.53, 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-methoxy-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).