3-pyrimidin-2-ylpropanenitrile

C7H7N3 — CID 116998348

IUPAC3-pyrimidin-2-ylpropanenitrile
SMILESN#CCCc1ncccn1
InChIInChI=1S/C7H7N3/c8-4-1-3-7-9-5-2-6-10-7/h2,5-6H,1,3H2
InChIKeyKKGLGFFKUJESJE-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.93
Rot. Bonds2

About 3-pyrimidin-2-ylpropanenitrile

3-pyrimidin-2-ylpropanenitrile (PubChem CID 116998348) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-pyrimidin-2-ylpropanenitrile.

Molecular Properties

Compound Name3-pyrimidin-2-ylpropanenitrile
PubChem CID116998348
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name3-pyrimidin-2-ylpropanenitrile
SMILESN#CCCc1ncccn1
InChIInChI=1S/C7H7N3/c8-4-1-3-7-9-5-2-6-10-7/h2,5-6H,1,3H2
InChIKeyKKGLGFFKUJESJE-UHFFFAOYSA-N
XLogP0.93
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Aminopyrimidine
CID 7978
Pyrimidine
CID 9260
2-Bromopyrimidine
CID 78345
2,4-Diaminopyrimidine
CID 67431
N-methylpyrimidin-2-amine
CID 265776
2-Methylpyrimidin-4-amine
CID 295763
2-Cyanopyrimidine
CID 2757979
2-Chloro-N,N-dimethylpyrimidin-4-amine
CID 95975
2-Fluoropyrimidine
CID 141643
4-Aminopyrimidine
CID 68958
2-Chloropyrimidine
CID 74404
2-Methoxypyrimidine
CID 136730

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-ylpropanenitrile?
The IUPAC name of 3-pyrimidin-2-ylpropanenitrile (CID 116998348) is 3-pyrimidin-2-ylpropanenitrile.
What is the SMILES notation for 3-pyrimidin-2-ylpropanenitrile?
The canonical SMILES for 3-pyrimidin-2-ylpropanenitrile is N#CCCc1ncccn1.
What is the InChIKey of 3-pyrimidin-2-ylpropanenitrile?
The InChIKey is KKGLGFFKUJESJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c8-4-1-3-7-9-5-2-6-10-7/h2,5-6H,1,3H2.
What are the key properties of 3-pyrimidin-2-ylpropanenitrile?
3-pyrimidin-2-ylpropanenitrile has a molecular weight of 133.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-ylpropanenitrile is sourced from PubChem (CID 116998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).