3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one

C13H21N3O2 — CID 114630076

IUPAC3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CC(O)C2(C)C)c1=O
InChIInChI=1S/C13H21N3O2/c1-8(2)16-6-5-14-11(12(16)18)15-9-7-10(17)13(9,3)4/h5-6,8-10,17H,7H2,1-4H3,(H,14,15)
InChIKeyXZHIQTKDFQEKSV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.40
Rot. Bonds3

About 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one

3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one (PubChem CID 114630076) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
PubChem CID114630076
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NC2CC(O)C2(C)C)c1=O
InChIInChI=1S/C13H21N3O2/c1-8(2)16-6-5-14-11(12(16)18)15-9-7-10(17)13(9,3)4/h5-6,8-10,17H,7H2,1-4H3,(H,14,15)
InChIKeyXZHIQTKDFQEKSV-UHFFFAOYSA-N
XLogP1.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one (CID 114630076) is 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NC2CC(O)C2(C)C)c1=O.
What is the InChIKey of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is XZHIQTKDFQEKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)16-6-5-14-11(12(16)18)15-9-7-10(17)13(9,3)4/h5-6,8-10,17H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one?
3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 114630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).