3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C13H17N7O2 — CID 138008399

IUPAC3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccnc(NCCc2nnc3n2CCN(C)C3=O)n1
InChIInChI=1S/C13H17N7O2/c1-19-7-8-20-9(17-18-11(20)12(19)21)3-5-14-13-15-6-4-10(16-13)22-2/h4,6H,3,5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyVJEBIDZNHVURMD-UHFFFAOYSA-N
MW303.33 g/mol
LogP-0.18
Rot. Bonds5

About 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 138008399) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID138008399
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccnc(NCCc2nnc3n2CCN(C)C3=O)n1
InChIInChI=1S/C13H17N7O2/c1-19-7-8-20-9(17-18-11(20)12(19)21)3-5-14-13-15-6-4-10(16-13)22-2/h4,6H,3,5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyVJEBIDZNHVURMD-UHFFFAOYSA-N
XLogP-0.18
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 138008399) is 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccnc(NCCc2nnc3n2CCN(C)C3=O)n1.
What is the InChIKey of 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VJEBIDZNHVURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O2/c1-19-7-8-20-9(17-18-11(20)12(19)21)3-5-14-13-15-6-4-10(16-13)22-2/h4,6H,3,5,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 303.33 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxypyrimidin-2-yl)amino]ethyl]-7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 138008399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).