3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H16N4O2 — CID 103057419

IUPAC3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNc1cnc(CN2C(=O)C3CC3C2=O)cn1
InChIInChI=1S/C13H16N4O2/c1-2-3-14-11-6-15-8(5-16-11)7-17-12(18)9-4-10(9)13(17)19/h5-6,9-10H,2-4,7H2,1H3,(H,14,16)
InChIKeyGJTMUSRCEKPTLA-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.80
Rot. Bonds5

About 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 103057419) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID103057419
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNc1cnc(CN2C(=O)C3CC3C2=O)cn1
InChIInChI=1S/C13H16N4O2/c1-2-3-14-11-6-15-8(5-16-11)7-17-12(18)9-4-10(9)13(17)19/h5-6,9-10H,2-4,7H2,1H3,(H,14,16)
InChIKeyGJTMUSRCEKPTLA-UHFFFAOYSA-N
XLogP0.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 103057419) is 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCNc1cnc(CN2C(=O)C3CC3C2=O)cn1.
What is the InChIKey of 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is GJTMUSRCEKPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-3-14-11-6-15-8(5-16-11)7-17-12(18)9-4-10(9)13(17)19/h5-6,9-10H,2-4,7H2,1H3,(H,14,16).
What are the key properties of 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 260.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(propylamino)pyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 103057419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).