1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one

C12H21N3O3S — CID 55157563

IUPAC1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCCCS(C)(=O)=O)c1=O
InChIInChI=1S/C12H21N3O3S/c1-10(2)9-15-7-6-14-11(12(15)16)13-5-4-8-19(3,17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyCCWJGFKMQDTNRG-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.75
Rot. Bonds7

About 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one

1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one (PubChem CID 55157563) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one
PubChem CID55157563
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCCCS(C)(=O)=O)c1=O
InChIInChI=1S/C12H21N3O3S/c1-10(2)9-15-7-6-14-11(12(15)16)13-5-4-8-19(3,17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14)
InChIKeyCCWJGFKMQDTNRG-UHFFFAOYSA-N
XLogP0.75
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one?
The IUPAC name of 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one (CID 55157563) is 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one is CC(C)Cn1ccnc(NCCCS(C)(=O)=O)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one?
The InChIKey is CCWJGFKMQDTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-10(2)9-15-7-6-14-11(12(15)16)13-5-4-8-19(3,17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,13,14).
What are the key properties of 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one?
1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one has a molecular weight of 287.38 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(3-methylsulfonylpropylamino)pyrazin-2-one is sourced from PubChem (CID 55157563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).