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

C14H22N4O — CID 55156790

IUPAC3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
SMILESCCCn1ccnc(N(CCC#N)CC(C)C)c1=O
InChIInChI=1S/C14H22N4O/c1-4-8-17-10-7-16-13(14(17)19)18(9-5-6-15)11-12(2)3/h7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyHSLIMXMJTLUWHY-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.03
Rot. Bonds7

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

3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile (PubChem CID 55156790) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
PubChem CID55156790
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile
SMILESCCCn1ccnc(N(CCC#N)CC(C)C)c1=O
InChIInChI=1S/C14H22N4O/c1-4-8-17-10-7-16-13(14(17)19)18(9-5-6-15)11-12(2)3/h7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyHSLIMXMJTLUWHY-UHFFFAOYSA-N
XLogP2.03
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The IUPAC name of 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile (CID 55156790) is 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile is CCCn1ccnc(N(CCC#N)CC(C)C)c1=O.
What is the InChIKey of 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
The InChIKey is HSLIMXMJTLUWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-8-17-10-7-16-13(14(17)19)18(9-5-6-15)11-12(2)3/h7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile?
3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile has a molecular weight of 262.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(3-oxo-4-propylpyrazin-2-yl)amino]propanenitrile is sourced from PubChem (CID 55156790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).