2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile

C12H16N4 — CID 116833534

IUPAC2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile
SMILESCN1CCCC(C(C#N)c2ncccn2)C1
InChIInChI=1S/C12H16N4/c1-16-7-2-4-10(9-16)11(8-13)12-14-5-3-6-15-12/h3,5-6,10-11H,2,4,7,9H2,1H3
InChIKeyKZLNICNKRVDOBN-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.43
Rot. Bonds2

About 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile

2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833534) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833534
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile
SMILESCN1CCCC(C(C#N)c2ncccn2)C1
InChIInChI=1S/C12H16N4/c1-16-7-2-4-10(9-16)11(8-13)12-14-5-3-6-15-12/h3,5-6,10-11H,2,4,7,9H2,1H3
InChIKeyKZLNICNKRVDOBN-UHFFFAOYSA-N
XLogP1.43
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile
CID 117052822
2-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43307860
3-methyl-2-[methylamino-(1-methylpiperidin-3-yl)methyl]butanenitrile
CID 116960745
1-methyl-N-[phenyl(pyridin-4-yl)methyl]piperidin-3-amine
CID 61210102
1-(1-methylpiperidin-3-yl)imidazole-2-carbonitrile
CID 84732982
3-(1-methylpiperidin-3-yl)pyridine
CID 118883076
5-chloro-N-[1-(1-methylpiperidin-3-yl)ethyl]quinolin-8-amine
CID 60927567
2-methyl-6-[1-(1-methylpiperidin-3-yl)ethyl]pyridine
CID 121401063
N-[cyclohexyl(phenyl)methyl]-1-methylpiperidin-3-amine
CID 61212536
4-[1-[1-(1-methylpiperidin-3-yl)ethylamino]ethyl]benzonitrile
CID 43692380
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82881755
2-[methyl-(1-methylpiperidin-3-yl)amino]pyridine-4-carbonitrile
CID 62547856

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile (CID 116833534) is 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile is CN1CCCC(C(C#N)c2ncccn2)C1.
What is the InChIKey of 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is KZLNICNKRVDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-16-7-2-4-10(9-16)11(8-13)12-14-5-3-6-15-12/h3,5-6,10-11H,2,4,7,9H2,1H3.
What are the key properties of 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile?
2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 216.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-3-yl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).