3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile

C13H19N5 — CID 113362481

IUPAC3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
SMILESCN1CCC(C)(CNc2nccnc2C#N)CC1
InChIInChI=1S/C13H19N5/c1-13(3-7-18(2)8-4-13)10-17-12-11(9-14)15-5-6-16-12/h5-6H,3-4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyCXCQDIFSMOBQMF-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.49
Rot. Bonds3

About 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile

3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile (PubChem CID 113362481) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
PubChem CID113362481
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile
SMILESCN1CCC(C)(CNc2nccnc2C#N)CC1
InChIInChI=1S/C13H19N5/c1-13(3-7-18(2)8-4-13)10-17-12-11(9-14)15-5-6-16-12/h5-6H,3-4,7-8,10H2,1-2H3,(H,16,17)
InChIKeyCXCQDIFSMOBQMF-UHFFFAOYSA-N
XLogP1.49
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile (CID 113362481) is 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile is CN1CCC(C)(CNc2nccnc2C#N)CC1.
What is the InChIKey of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile?
The InChIKey is CXCQDIFSMOBQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-13(3-7-18(2)8-4-13)10-17-12-11(9-14)15-5-6-16-12/h5-6H,3-4,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile?
3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperidin-4-yl)methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 113362481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).