3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile

C12H19N5 — CID 80828763

IUPAC3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile
SMILESCCCNc1cncc(N(C)C(C)CC#N)n1
InChIInChI=1S/C12H19N5/c1-4-7-15-11-8-14-9-12(16-11)17(3)10(2)5-6-13/h8-10H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyYXKIEGHUMLGRSV-UHFFFAOYSA-N
MW233.32 g/mol
LogP2.04
Rot. Bonds6

About 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile

3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile (PubChem CID 80828763) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile
PubChem CID80828763
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile
SMILESCCCNc1cncc(N(C)C(C)CC#N)n1
InChIInChI=1S/C12H19N5/c1-4-7-15-11-8-14-9-12(16-11)17(3)10(2)5-6-13/h8-10H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyYXKIEGHUMLGRSV-UHFFFAOYSA-N
XLogP2.04
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl-[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
CID 80955556
3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
CID 80829045
3-[ethyl-[6-(propylamino)pyrazin-2-yl]amino]-2-methylpropanenitrile
CID 80806836
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-6-N-propylpyrazine-2,6-diamine
CID 80809197
2-N-methyl-2-N-(2-methylsulfanylethyl)-6-N-propylpyrazine-2,6-diamine
CID 112667733
2-N-ethyl-2-N-(1-methoxypropan-2-yl)-6-N-propylpyrazine-2,6-diamine
CID 80814670
2-N-propan-2-yl-6-N-propyl-2-N-(2,2,2-trifluoroethyl)pyrazine-2,6-diamine
CID 80814943
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile
CID 80828951
2-[2-hydroxyethyl-[6-(propylamino)pyrazin-2-yl]amino]ethanol
CID 80797495
2-N-(4,4-dimethylcyclohexyl)-2-N-methyl-6-N-propylpyrazine-2,6-diamine
CID 80854761
2-N-[2-[di(propan-2-yl)amino]ethyl]-6-N-propylpyrazine-2,6-diamine
CID 80770603
2-N-methyl-6-N-propyl-2-N-(pyridin-3-ylmethyl)pyrazine-2,6-diamine
CID 80787409

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile (CID 80828763) is 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile is CCCNc1cncc(N(C)C(C)CC#N)n1.
What is the InChIKey of 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile?
The InChIKey is YXKIEGHUMLGRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-4-7-15-11-8-14-9-12(16-11)17(3)10(2)5-6-13/h8-10H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile?
3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile has a molecular weight of 233.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile is sourced from PubChem (CID 80828763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).