6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one

C12H20N2O — CID 11805923

IUPAC6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one
SMILESCC[C@H](C)c1cnc(CC(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14-11/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyNQUCTITVLHEDIU-VIFPVBQESA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds4

About 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one

6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one (PubChem CID 11805923) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one
PubChem CID11805923
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one
SMILESCC[C@H](C)c1cnc(CC(C)C)c(=O)[nH]1
InChIInChI=1S/C12H20N2O/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14-11/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyNQUCTITVLHEDIU-VIFPVBQESA-N
XLogP2.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one?
The IUPAC name of 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one (CID 11805923) is 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one.
What is the SMILES notation for 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one?
The canonical SMILES for 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one is CC[C@H](C)c1cnc(CC(C)C)c(=O)[nH]1.
What is the InChIKey of 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one?
The InChIKey is NQUCTITVLHEDIU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14-11/h7-9H,5-6H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one?
6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one is sourced from PubChem (CID 11805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).