3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile

C14H22N4 — CID 79491028

IUPAC3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile
SMILESCCC(CC)N(CC(C)C)c1nccnc1C#N
InChIInChI=1S/C14H22N4/c1-5-12(6-2)18(10-11(3)4)14-13(9-15)16-7-8-17-14/h7-8,11-12H,5-6,10H2,1-4H3
InChIKeyGHBWVVYPUVBIQM-UHFFFAOYSA-N
MW246.36 g/mol
LogP3.00
Rot. Bonds6

About 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile

3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile (PubChem CID 79491028) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile
PubChem CID79491028
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile
SMILESCCC(CC)N(CC(C)C)c1nccnc1C#N
InChIInChI=1S/C14H22N4/c1-5-12(6-2)18(10-11(3)4)14-13(9-15)16-7-8-17-14/h7-8,11-12H,5-6,10H2,1-4H3
InChIKeyGHBWVVYPUVBIQM-UHFFFAOYSA-N
XLogP3.00
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile (CID 79491028) is 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile is CCC(CC)N(CC(C)C)c1nccnc1C#N.
What is the InChIKey of 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile?
The InChIKey is GHBWVVYPUVBIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-5-12(6-2)18(10-11(3)4)14-13(9-15)16-7-8-17-14/h7-8,11-12H,5-6,10H2,1-4H3.
What are the key properties of 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile?
3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile has a molecular weight of 246.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(pentan-3-yl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 79491028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).