2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile

C9H12N4 — CID 82410803

IUPAC2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile
SMILESCC(C#N)c1cc(N(C)C)ncn1
InChIInChI=1S/C9H12N4/c1-7(5-10)8-4-9(13(2)3)12-6-11-8/h4,6-7H,1-3H3
InChIKeyPFJOIAGMXBYOOZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.17
Rot. Bonds2

About 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile

2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile (PubChem CID 82410803) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile.

Molecular Properties

Compound Name2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile
PubChem CID82410803
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile
SMILESCC(C#N)c1cc(N(C)C)ncn1
InChIInChI=1S/C9H12N4/c1-7(5-10)8-4-9(13(2)3)12-6-11-8/h4,6-7H,1-3H3
InChIKeyPFJOIAGMXBYOOZ-UHFFFAOYSA-N
XLogP1.17
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The IUPAC name of 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile (CID 82410803) is 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile.
What is the SMILES notation for 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The canonical SMILES for 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile is CC(C#N)c1cc(N(C)C)ncn1.
What is the InChIKey of 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile?
The InChIKey is PFJOIAGMXBYOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7(5-10)8-4-9(13(2)3)12-6-11-8/h4,6-7H,1-3H3.
What are the key properties of 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile?
2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile has a molecular weight of 176.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)pyrimidin-4-yl]propanenitrile is sourced from PubChem (CID 82410803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).