3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one

C12H22N4O — CID 55155260

IUPAC3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCCN(C)C)c1=O
InChIInChI=1S/C12H22N4O/c1-10(2)16-9-7-14-11(12(16)17)13-6-5-8-15(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyYXJWUNQNYPCEAT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.19
Rot. Bonds6

About 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one

3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 55155260) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID55155260
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCCCN(C)C)c1=O
InChIInChI=1S/C12H22N4O/c1-10(2)16-9-7-14-11(12(16)17)13-6-5-8-15(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14)
InChIKeyYXJWUNQNYPCEAT-UHFFFAOYSA-N
XLogP1.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.19
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 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one (CID 55155260) is 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCCCN(C)C)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is YXJWUNQNYPCEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-10(2)16-9-7-14-11(12(16)17)13-6-5-8-15(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,13,14).
What are the key properties of 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one?
3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 55155260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).