1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one

C13H21N3OS — CID 104925496

IUPAC1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one
SMILESCSCCCCCNc1nccn(C2CC2)c1=O
InChIInChI=1S/C13H21N3OS/c1-18-10-4-2-3-7-14-12-13(17)16(9-8-15-12)11-5-6-11/h8-9,11H,2-7,10H2,1H3,(H,14,15)
InChIKeyQKYAYFYZXIVZRO-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.52
Rot. Bonds8

About 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one

1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one (PubChem CID 104925496) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one
PubChem CID104925496
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one
SMILESCSCCCCCNc1nccn(C2CC2)c1=O
InChIInChI=1S/C13H21N3OS/c1-18-10-4-2-3-7-14-12-13(17)16(9-8-15-12)11-5-6-11/h8-9,11H,2-7,10H2,1H3,(H,14,15)
InChIKeyQKYAYFYZXIVZRO-UHFFFAOYSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one?
The IUPAC name of 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one (CID 104925496) is 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one?
The canonical SMILES for 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one is CSCCCCCNc1nccn(C2CC2)c1=O.
What is the InChIKey of 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one?
The InChIKey is QKYAYFYZXIVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-18-10-4-2-3-7-14-12-13(17)16(9-8-15-12)11-5-6-11/h8-9,11H,2-7,10H2,1H3,(H,14,15).
What are the key properties of 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one?
1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one has a molecular weight of 267.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one is sourced from PubChem (CID 104925496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).