2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile

C12H18N4O — CID 55156404

IUPAC2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
SMILESCCCn1ccnc(N(C)CC(C)C#N)c1=O
InChIInChI=1S/C12H18N4O/c1-4-6-16-7-5-14-11(12(16)17)15(3)9-10(2)8-13/h5,7,10H,4,6,9H2,1-3H3
InChIKeyDGMOYDNDBLGKQF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.25
Rot. Bonds5

About 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile

2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile (PubChem CID 55156404) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
PubChem CID55156404
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
SMILESCCCn1ccnc(N(C)CC(C)C#N)c1=O
InChIInChI=1S/C12H18N4O/c1-4-6-16-7-5-14-11(12(16)17)15(3)9-10(2)8-13/h5,7,10H,4,6,9H2,1-3H3
InChIKeyDGMOYDNDBLGKQF-UHFFFAOYSA-N
XLogP1.25
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile (CID 55156404) is 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile is CCCn1ccnc(N(C)CC(C)C#N)c1=O.
What is the InChIKey of 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The InChIKey is DGMOYDNDBLGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-6-16-7-5-14-11(12(16)17)15(3)9-10(2)8-13/h5,7,10H,4,6,9H2,1-3H3.
What are the key properties of 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile is sourced from PubChem (CID 55156404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).