2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile

C13H20N4O — CID 55156403

IUPAC2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile
SMILESCC(C)Cn1ccnc(N(C)CC(C)C#N)c1=O
InChIInChI=1S/C13H20N4O/c1-10(2)8-17-6-5-15-12(13(17)18)16(4)9-11(3)7-14/h5-6,10-11H,8-9H2,1-4H3
InChIKeyLJTMMXSAEQYTLC-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.50
Rot. Bonds5

About 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile

2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile (PubChem CID 55156403) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile
PubChem CID55156403
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile
SMILESCC(C)Cn1ccnc(N(C)CC(C)C#N)c1=O
InChIInChI=1S/C13H20N4O/c1-10(2)8-17-6-5-15-12(13(17)18)16(4)9-11(3)7-14/h5-6,10-11H,8-9H2,1-4H3
InChIKeyLJTMMXSAEQYTLC-UHFFFAOYSA-N
XLogP1.50
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.50
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-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile (CID 55156403) is 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile is CC(C)Cn1ccnc(N(C)CC(C)C#N)c1=O.
What is the InChIKey of 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile?
The InChIKey is LJTMMXSAEQYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)8-17-6-5-15-12(13(17)18)16(4)9-11(3)7-14/h5-6,10-11H,8-9H2,1-4H3.
What are the key properties of 2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile?
2-methyl-3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile has a molecular weight of 248.33 g/mol, XLogP of 1.50, 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-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 55156403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).