5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C25H23FN7O2+ — CID 166760422

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)c(=O)n4C)nc23)cc(C)n1
InChIInChI=1S/C25H22FN7O2/c1-14-11-17(12-15(2)28-14)20-21(16-7-5-4-6-8-16)29-24(27)33-22(20)30-32(25(33)35)13-18-9-10-19(26)23(34)31(18)3/h4-12H,13H2,1-3H3,(H2,27,29)/p+1
InChIKeyQXTZJKNPICRDEE-UHFFFAOYSA-O
MW472.50 g/mol
LogP2.12
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760422) has the molecular formula C25H23FN7O2+ and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760422
Molecular FormulaC25H23FN7O2+
Molecular Weight472.50 g/mol
Exact Mass472.19
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)c(=O)n4C)nc23)cc(C)n1
InChIInChI=1S/C25H22FN7O2/c1-14-11-17(12-15(2)28-14)20-21(16-7-5-4-6-8-16)29-24(27)33-22(20)30-32(25(33)35)13-18-9-10-19(26)23(34)31(18)3/h4-12H,13H2,1-3H3,(H2,27,29)/p+1
InChIKeyQXTZJKNPICRDEE-UHFFFAOYSA-O
XLogP2.12
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[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)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760422) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[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)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1cc(-c2c(-c3ccccc3)[nH+]c(N)n3c(=O)n(Cc4ccc(F)c(=O)n4C)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is QXTZJKNPICRDEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FN7O2/c1-14-11-17(12-15(2)28-14)20-21(16-7-5-4-6-8-16)29-24(27)33-22(20)30-32(25(33)35)13-18-9-10-19(26)23(34)31(18)3/h4-12H,13H2,1-3H3,(H2,27,29)/p+1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 472.50 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(5-fluoro-1-methyl-6-oxo-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).