1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

C17H26N2O4 — CID 58174295

IUPAC1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cnc([C@H](O)COC2CCCCO2)cn1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)15(21)8-12-9-19-13(10-18-12)14(20)11-23-16-6-4-5-7-22-16/h9-10,14,16,20H,4-8,11H2,1-3H3/t14-,16?/m1/s1
InChIKeyHCYFCIBQEMPSDQ-IURRXHLWSA-N
MW322.41 g/mol
LogP2.21
Rot. Bonds6

About 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 58174295) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
PubChem CID58174295
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cnc([C@H](O)COC2CCCCO2)cn1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)15(21)8-12-9-19-13(10-18-12)14(20)11-23-16-6-4-5-7-22-16/h9-10,14,16,20H,4-8,11H2,1-3H3/t14-,16?/m1/s1
InChIKeyHCYFCIBQEMPSDQ-IURRXHLWSA-N
XLogP2.21
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (CID 58174295) is 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cnc([C@H](O)COC2CCCCO2)cn1.
What is the InChIKey of 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is HCYFCIBQEMPSDQ-IURRXHLWSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)15(21)8-12-9-19-13(10-18-12)14(20)11-23-16-6-4-5-7-22-16/h9-10,14,16,20H,4-8,11H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 322.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-hydroxy-2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58174295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).