(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one

C16H20N2O3 — CID 168990216

IUPAC(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
SMILESCC(C)[C@@H]1N=C(c2ccc3c(c2)OCO3)C(C)N(C)C1=O
InChIInChI=1S/C16H20N2O3/c1-9(2)14-16(19)18(4)10(3)15(17-14)11-5-6-12-13(7-11)21-8-20-12/h5-7,9-10,14H,8H2,1-4H3/t10?,14-/m0/s1
InChIKeyLFECHVKZKKLPLQ-SBNLOKMTSA-N
MW288.35 g/mol
LogP2.09
Rot. Bonds2

About (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one

(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one (PubChem CID 168990216) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one.

Molecular Properties

Compound Name(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
PubChem CID168990216
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one
SMILESCC(C)[C@@H]1N=C(c2ccc3c(c2)OCO3)C(C)N(C)C1=O
InChIInChI=1S/C16H20N2O3/c1-9(2)14-16(19)18(4)10(3)15(17-14)11-5-6-12-13(7-11)21-8-20-12/h5-7,9-10,14H,8H2,1-4H3/t10?,14-/m0/s1
InChIKeyLFECHVKZKKLPLQ-SBNLOKMTSA-N
XLogP2.09
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one with MolForge

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Related Compounds

2-[(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-3-oxo-2,5-dihydropyrazin-2-yl]acetic acid
CID 168989734
(2S)-2-(4-aminobutyl)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,5-dihydropyrazin-3-one
CID 168989699
2-(1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,3-thiazole
CID 70862661
4-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 47059089
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
7-(1,3-benzodioxol-5-yl)-3-methyl-1-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2098047
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
CID 134119166
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9361947
methyl (3R,7S,8aS)-6-(1,3-benzodioxol-5-yl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 118440219

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one?
The IUPAC name of (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one (CID 168990216) is (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one.
What is the SMILES notation for (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one?
The canonical SMILES for (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one is CC(C)[C@@H]1N=C(c2ccc3c(c2)OCO3)C(C)N(C)C1=O.
What is the InChIKey of (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one?
The InChIKey is LFECHVKZKKLPLQ-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)14-16(19)18(4)10(3)15(17-14)11-5-6-12-13(7-11)21-8-20-12/h5-7,9-10,14H,8H2,1-4H3/t10?,14-/m0/s1.
What are the key properties of (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one?
(2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one has a molecular weight of 288.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2-propan-2-yl-2,5-dihydropyrazin-3-one is sourced from PubChem (CID 168990216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).