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

C13H20N4O — CID 63228649

IUPAC3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile
SMILESCC(C)Cn1ccnc(N(C)C(C)CC#N)c1=O
InChIInChI=1S/C13H20N4O/c1-10(2)9-17-8-7-15-12(13(17)18)16(4)11(3)5-6-14/h7-8,10-11H,5,9H2,1-4H3
InChIKeyKRGLGWMDJZTVAD-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.64
Rot. Bonds5

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

3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile (PubChem CID 63228649) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile
PubChem CID63228649
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile
SMILESCC(C)Cn1ccnc(N(C)C(C)CC#N)c1=O
InChIInChI=1S/C13H20N4O/c1-10(2)9-17-8-7-15-12(13(17)18)16(4)11(3)5-6-14/h7-8,10-11H,5,9H2,1-4H3
InChIKeyKRGLGWMDJZTVAD-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanenitrile
CID 62938750
3-[2-bromoethyl(methyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80676762
3-[(3-aminopyrazin-2-yl)-methylamino]butanenitrile
CID 102986461
3-[[4-(dimethylamino)phenyl]methyl-methylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 133424352
3-[2-bromoethyl(pentan-3-yl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80679831
3-[2-(dimethylamino)propylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 62938830
3-[2-aminoethyl(butyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 62928195
3-chloro-2-[1-cyanopropan-2-yl(methyl)amino]pyridine-4-carbonitrile
CID 107056611
3-[(2-tert-butylpyrazolo[1,5-a]pyrazin-4-yl)-methylamino]butanenitrile
CID 104729977
2-[tert-butyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]acetic acid
CID 79268738
3-[methyl-(1-methylimidazo[4,5-c]pyridin-4-yl)amino]butanenitrile
CID 103385220
2-[cyclopropylmethyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]acetic acid
CID 62940465

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile (CID 63228649) is 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile is CC(C)Cn1ccnc(N(C)C(C)CC#N)c1=O.
What is the InChIKey of 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile?
The InChIKey is KRGLGWMDJZTVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10(2)9-17-8-7-15-12(13(17)18)16(4)11(3)5-6-14/h7-8,10-11H,5,9H2,1-4H3.
What are the key properties of 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile?
3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile has a molecular weight of 248.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]butanenitrile is sourced from PubChem (CID 63228649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).