5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H17N5O2 — CID 135100773

IUPAC5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC[C@@H]1CN(Cc2cc(=O)n3[nH]cnc3n2)C[C@H](C)O1
InChIInChI=1S/C12H17N5O2/c1-8-4-16(5-9(2)19-8)6-10-3-11(18)17-12(15-10)13-7-14-17/h3,7-9H,4-6H2,1-2H3,(H,13,14,15)/t8-,9+
InChIKeyROADGWGIABFTCU-DTORHVGOSA-N
MW263.30 g/mol
LogP0.03
Rot. Bonds2

About 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 135100773) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID135100773
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC[C@@H]1CN(Cc2cc(=O)n3[nH]cnc3n2)C[C@H](C)O1
InChIInChI=1S/C12H17N5O2/c1-8-4-16(5-9(2)19-8)6-10-3-11(18)17-12(15-10)13-7-14-17/h3,7-9H,4-6H2,1-2H3,(H,13,14,15)/t8-,9+
InChIKeyROADGWGIABFTCU-DTORHVGOSA-N
XLogP0.03
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 135100773) is 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C[C@@H]1CN(Cc2cc(=O)n3[nH]cnc3n2)C[C@H](C)O1.
What is the InChIKey of 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ROADGWGIABFTCU-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-8-4-16(5-9(2)19-8)6-10-3-11(18)17-12(15-10)13-7-14-17/h3,7-9H,4-6H2,1-2H3,(H,13,14,15)/t8-,9+.
What are the key properties of 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 263.30 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 135100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).