2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C11H9ClN6O — CID 80663298

IUPAC2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1cc(Cl)nc(Cn2nc3cnccn3c2=O)n1
InChIInChI=1S/C11H9ClN6O/c1-7-4-8(12)15-9(14-7)6-18-11(19)17-3-2-13-5-10(17)16-18/h2-5H,6H2,1H3
InChIKeyKAGCTYLOEMKWGG-UHFFFAOYSA-N
MW276.69 g/mol
LogP0.69
Rot. Bonds2

About 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 80663298) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID80663298
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1cc(Cl)nc(Cn2nc3cnccn3c2=O)n1
InChIInChI=1S/C11H9ClN6O/c1-7-4-8(12)15-9(14-7)6-18-11(19)17-3-2-13-5-10(17)16-18/h2-5H,6H2,1H3
InChIKeyKAGCTYLOEMKWGG-UHFFFAOYSA-N
XLogP0.69
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 80663298) is 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1cc(Cl)nc(Cn2nc3cnccn3c2=O)n1.
What is the InChIKey of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KAGCTYLOEMKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c1-7-4-8(12)15-9(14-7)6-18-11(19)17-3-2-13-5-10(17)16-18/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 276.69 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 80663298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).