1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one

C12H19N3O2S — CID 113353769

IUPAC1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one
SMILESCC(CCNc1nccn(C2CC2)c1=O)S(C)=O
InChIInChI=1S/C12H19N3O2S/c1-9(18(2)17)5-6-13-11-12(16)15(8-7-14-11)10-3-4-10/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyCOXLXVVYYBFDJQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.15
Rot. Bonds6

About 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one

1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one (PubChem CID 113353769) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one
PubChem CID113353769
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one
SMILESCC(CCNc1nccn(C2CC2)c1=O)S(C)=O
InChIInChI=1S/C12H19N3O2S/c1-9(18(2)17)5-6-13-11-12(16)15(8-7-14-11)10-3-4-10/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyCOXLXVVYYBFDJQ-UHFFFAOYSA-N
XLogP1.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one?
The IUPAC name of 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one (CID 113353769) is 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one?
The canonical SMILES for 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one is CC(CCNc1nccn(C2CC2)c1=O)S(C)=O.
What is the InChIKey of 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one?
The InChIKey is COXLXVVYYBFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9(18(2)17)5-6-13-11-12(16)15(8-7-14-11)10-3-4-10/h7-10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one?
1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one has a molecular weight of 269.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-methylsulfinylbutylamino)pyrazin-2-one is sourced from PubChem (CID 113353769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).