5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H16N4O2 — CID 95095149

IUPAC5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(C[C@@H]3CCCO3)c(=O)n2c(C)n1
InChIInChI=1S/C12H16N4O2/c1-8-6-11-14-15(7-10-4-3-5-18-10)12(17)16(11)9(2)13-8/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyXFCGPNMREWTOJO-JTQLQIEISA-N
MW248.29 g/mol
LogP0.69
Rot. Bonds2

About 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 95095149) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID95095149
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(C[C@@H]3CCCO3)c(=O)n2c(C)n1
InChIInChI=1S/C12H16N4O2/c1-8-6-11-14-15(7-10-4-3-5-18-10)12(17)16(11)9(2)13-8/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyXFCGPNMREWTOJO-JTQLQIEISA-N
XLogP0.69
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760160
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
5-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-amine
CID 165471860
5-amino-8-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760279
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056
N-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172666834
N,N-dimethyl-2-(oxolan-2-ylmethyl)pyrazol-3-amine
CID 142163207
4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116803
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
2-[2-(oxolan-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618642
N,2,3,5-tetramethyl-N-[3-[(2S)-oxolan-2-yl]propyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 95869066
4-N,6-dimethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 78928250

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 95095149) is 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc2nn(C[C@@H]3CCCO3)c(=O)n2c(C)n1.
What is the InChIKey of 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XFCGPNMREWTOJO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-6-11-14-15(7-10-4-3-5-18-10)12(17)16(11)9(2)13-8/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 248.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 95095149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).