5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C25H23FN7O2+ — CID 166760391

IUPAC5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)[nH+]c(N)n3c2=O)nc1
InChIInChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30)/p+1
InChIKeyUVENNLDJUDIOQY-UHFFFAOYSA-O
MW472.50 g/mol
LogP2.31
Rot. Bonds5

About 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760391) has the molecular formula C25H23FN7O2+ and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760391
Molecular FormulaC25H23FN7O2+
Molecular Weight472.50 g/mol
Exact Mass472.19
IUPAC Name5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)[nH+]c(N)n3c2=O)nc1
InChIInChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30)/p+1
InChIKeyUVENNLDJUDIOQY-UHFFFAOYSA-O
XLogP2.31
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[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-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760391) is 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1ccc(Cn2nc3c(-c4cc(C)nc(CO)c4)c(-c4ccc(F)cc4)[nH+]c(N)n3c2=O)nc1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is UVENNLDJUDIOQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FN7O2/c1-14-3-8-19(28-11-14)12-32-25(35)33-23(31-32)21(17-9-15(2)29-20(10-17)13-34)22(30-24(33)27)16-4-6-18(26)7-5-16/h3-11,34H,12-13H2,1-2H3,(H2,27,30)/p+1.
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 472.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).