2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol

C17H22F2N4O5 — CID 171557977

IUPAC2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol
SMILESCOc1cncc(C(C)(F)F)n1.OC1CCOC(COc2ncccn2)C1O
InChIInChI=1S/C10H14N2O4.C7H8F2N2O/c13-7-2-5-15-8(9(7)14)6-16-10-11-3-1-4-12-10;1-7(8,9)5-3-10-4-6(11-5)12-2/h1,3-4,7-9,13-14H,2,5-6H2;3-4H,1-2H3
InChIKeyMYBGELHAIZJCBX-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.96
Rot. Bonds5

About 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol

2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol (PubChem CID 171557977) has the molecular formula C17H22F2N4O5 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol
PubChem CID171557977
Molecular FormulaC17H22F2N4O5
Molecular Weight400.38 g/mol
Exact Mass400.16
IUPAC Name2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol
SMILESCOc1cncc(C(C)(F)F)n1.OC1CCOC(COc2ncccn2)C1O
InChIInChI=1S/C10H14N2O4.C7H8F2N2O/c13-7-2-5-15-8(9(7)14)6-16-10-11-3-1-4-12-10;1-7(8,9)5-3-10-4-6(11-5)12-2/h1,3-4,7-9,13-14H,2,5-6H2;3-4H,1-2H3
InChIKeyMYBGELHAIZJCBX-UHFFFAOYSA-N
XLogP0.96
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol?
The IUPAC name of 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol (CID 171557977) is 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol is COc1cncc(C(C)(F)F)n1.OC1CCOC(COc2ncccn2)C1O.
What is the InChIKey of 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol?
The InChIKey is MYBGELHAIZJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4.C7H8F2N2O/c13-7-2-5-15-8(9(7)14)6-16-10-11-3-1-4-12-10;1-7(8,9)5-3-10-4-6(11-5)12-2/h1,3-4,7-9,13-14H,2,5-6H2;3-4H,1-2H3.
What are the key properties of 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol?
2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol has a molecular weight of 400.38 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-6-methoxypyrazine;2-(pyrimidin-2-yloxymethyl)oxane-3,4-diol is sourced from PubChem (CID 171557977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).