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

C16H26N2O3 — CID 58174296

IUPAC1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)OC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C16H26N2O3/c1-15(2,3)14(20)7-11-8-18-12(9-17-11)13(19)10-21-16(4,5)6/h8-9,13,19H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyVLIFJCIWYDEKKF-CYBMUJFWSA-N
MW294.39 g/mol
LogP2.48
Rot. Bonds5

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

1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 58174296) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
PubChem CID58174296
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)OC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C16H26N2O3/c1-15(2,3)14(20)7-11-8-18-12(9-17-11)13(19)10-21-16(4,5)6/h8-9,13,19H,7,10H2,1-6H3/t13-/m1/s1
InChIKeyVLIFJCIWYDEKKF-CYBMUJFWSA-N
XLogP2.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (CID 58174296) is 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is CC(C)(C)OC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1.
What is the InChIKey of 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is VLIFJCIWYDEKKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-15(2,3)14(20)7-11-8-18-12(9-17-11)13(19)10-21-16(4,5)6/h8-9,13,19H,7,10H2,1-6H3/t13-/m1/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58174296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).