3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one

C12H20N4O — CID 62927962

IUPAC3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(N)C2)c1=O
InChIInChI=1S/C12H20N4O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8,13H2,1-3H3
InChIKeyIPEXJIBUMZFFAA-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.54
Rot. Bonds1

About 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one

3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one (PubChem CID 62927962) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one
PubChem CID62927962
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(N)C2)c1=O
InChIInChI=1S/C12H20N4O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8,13H2,1-3H3
InChIKeyIPEXJIBUMZFFAA-UHFFFAOYSA-N
XLogP0.54
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one (CID 62927962) is 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(N2CCC(N)C2)c1=O.
What is the InChIKey of 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one?
The InChIKey is IPEXJIBUMZFFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8,13H2,1-3H3.
What are the key properties of 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one?
3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one has a molecular weight of 236.32 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopyrrolidin-1-yl)-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62927962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).