3-(5-methylpyrimidin-2-yl)propanenitrile

C8H9N3 — CID 170604964

IUPAC3-(5-methylpyrimidin-2-yl)propanenitrile
SMILESCc1cnc(CCC#N)nc1
InChIInChI=1S/C8H9N3/c1-7-5-10-8(11-6-7)3-2-4-9/h5-6H,2-3H2,1H3
InChIKeyXNOLXRCFLMWGQJ-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.24
Rot. Bonds2

About 3-(5-methylpyrimidin-2-yl)propanenitrile

3-(5-methylpyrimidin-2-yl)propanenitrile (PubChem CID 170604964) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-(5-methylpyrimidin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-methylpyrimidin-2-yl)propanenitrile
PubChem CID170604964
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name3-(5-methylpyrimidin-2-yl)propanenitrile
SMILESCc1cnc(CCC#N)nc1
InChIInChI=1S/C8H9N3/c1-7-5-10-8(11-6-7)3-2-4-9/h5-6H,2-3H2,1H3
InChIKeyXNOLXRCFLMWGQJ-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrimidin-2-yl)propanenitrile?
The IUPAC name of 3-(5-methylpyrimidin-2-yl)propanenitrile (CID 170604964) is 3-(5-methylpyrimidin-2-yl)propanenitrile.
What is the SMILES notation for 3-(5-methylpyrimidin-2-yl)propanenitrile?
The canonical SMILES for 3-(5-methylpyrimidin-2-yl)propanenitrile is Cc1cnc(CCC#N)nc1.
What is the InChIKey of 3-(5-methylpyrimidin-2-yl)propanenitrile?
The InChIKey is XNOLXRCFLMWGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-5-10-8(11-6-7)3-2-4-9/h5-6H,2-3H2,1H3.
What are the key properties of 3-(5-methylpyrimidin-2-yl)propanenitrile?
3-(5-methylpyrimidin-2-yl)propanenitrile has a molecular weight of 147.18 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrimidin-2-yl)propanenitrile is sourced from PubChem (CID 170604964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).