3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile

C12H16N4 — CID 116978010

IUPAC3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncc(C2CCC2)cn1
InChIInChI=1S/C12H16N4/c1-16(7-3-6-13)12-14-8-11(9-15-12)10-4-2-5-10/h8-10H,2-5,7H2,1H3
InChIKeyOIUFVBPFBVVITE-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.09
Rot. Bonds4

About 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile

3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile (PubChem CID 116978010) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile
PubChem CID116978010
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)c1ncc(C2CCC2)cn1
InChIInChI=1S/C12H16N4/c1-16(7-3-6-13)12-14-8-11(9-15-12)10-4-2-5-10/h8-10H,2-5,7H2,1H3
InChIKeyOIUFVBPFBVVITE-UHFFFAOYSA-N
XLogP2.09
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile (CID 116978010) is 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile is CN(CCC#N)c1ncc(C2CCC2)cn1.
What is the InChIKey of 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile?
The InChIKey is OIUFVBPFBVVITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-16(7-3-6-13)12-14-8-11(9-15-12)10-4-2-5-10/h8-10H,2-5,7H2,1H3.
What are the key properties of 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile?
3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile has a molecular weight of 216.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclobutylpyrimidin-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 116978010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).