3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C14H19N7O2 — CID 138008450

IUPAC3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOCc1nc(C)cc(N(C)Cc2nnc3n2CCNC3=O)n1
InChIInChI=1S/C14H19N7O2/c1-9-6-11(17-10(16-9)8-23-3)20(2)7-12-18-19-13-14(22)15-4-5-21(12)13/h6H,4-5,7-8H2,1-3H3,(H,15,22)
InChIKeyTVDFPNFBZOIDDC-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.10
Rot. Bonds5

About 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 138008450) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID138008450
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOCc1nc(C)cc(N(C)Cc2nnc3n2CCNC3=O)n1
InChIInChI=1S/C14H19N7O2/c1-9-6-11(17-10(16-9)8-23-3)20(2)7-12-18-19-13-14(22)15-4-5-21(12)13/h6H,4-5,7-8H2,1-3H3,(H,15,22)
InChIKeyTVDFPNFBZOIDDC-UHFFFAOYSA-N
XLogP-0.10
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 138008450) is 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COCc1nc(C)cc(N(C)Cc2nnc3n2CCNC3=O)n1.
What is the InChIKey of 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is TVDFPNFBZOIDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-9-6-11(17-10(16-9)8-23-3)20(2)7-12-18-19-13-14(22)15-4-5-21(12)13/h6H,4-5,7-8H2,1-3H3,(H,15,22).
What are the key properties of 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 317.35 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-methylamino]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 138008450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).