2-pyrimidin-4-ylacetonitrile

C6H5N3 — CID 14169572

IUPAC2-pyrimidin-4-ylacetonitrile
SMILESN#CCc1ccncn1
InChIInChI=1S/C6H5N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1H2
InChIKeySHHGMESNVFQZIV-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.54
Rot. Bonds1

About 2-pyrimidin-4-ylacetonitrile

2-pyrimidin-4-ylacetonitrile (PubChem CID 14169572) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is 2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-pyrimidin-4-ylacetonitrile
PubChem CID14169572
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Name2-pyrimidin-4-ylacetonitrile
SMILESN#CCc1ccncn1
InChIInChI=1S/C6H5N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1H2
InChIKeySHHGMESNVFQZIV-UHFFFAOYSA-N
XLogP0.54
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-pyrimidin-4-ylacetonitrile (CID 14169572) is 2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-pyrimidin-4-ylacetonitrile is N#CCc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylacetonitrile?
The InChIKey is SHHGMESNVFQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c7-3-1-6-2-4-8-5-9-6/h2,4-5H,1H2.
What are the key properties of 2-pyrimidin-4-ylacetonitrile?
2-pyrimidin-4-ylacetonitrile has a molecular weight of 119.13 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 14169572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).