1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one

C13H17N3O — CID 103931043

IUPAC1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one
SMILESC#CCCCCNc1nccn(C2CC2)c1=O
InChIInChI=1S/C13H17N3O/c1-2-3-4-5-8-14-12-13(17)16(10-9-15-12)11-6-7-11/h1,9-11H,3-8H2,(H,14,15)
InChIKeyIUVMGDQXEOTMRM-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.79
Rot. Bonds6

About 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one

1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one (PubChem CID 103931043) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one
PubChem CID103931043
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one
SMILESC#CCCCCNc1nccn(C2CC2)c1=O
InChIInChI=1S/C13H17N3O/c1-2-3-4-5-8-14-12-13(17)16(10-9-15-12)11-6-7-11/h1,9-11H,3-8H2,(H,14,15)
InChIKeyIUVMGDQXEOTMRM-UHFFFAOYSA-N
XLogP1.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one?
The IUPAC name of 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one (CID 103931043) is 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one?
The canonical SMILES for 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one is C#CCCCCNc1nccn(C2CC2)c1=O.
What is the InChIKey of 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one?
The InChIKey is IUVMGDQXEOTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-3-4-5-8-14-12-13(17)16(10-9-15-12)11-6-7-11/h1,9-11H,3-8H2,(H,14,15).
What are the key properties of 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one?
1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(hex-5-ynylamino)pyrazin-2-one is sourced from PubChem (CID 103931043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).