2-(chloromethyl)pyrimidine-5-carbonitrile

C6H4ClN3 — CID 55264696

IUPAC2-(chloromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CCl)nc1
InChIInChI=1S/C6H4ClN3/c7-1-6-9-3-5(2-8)4-10-6/h3-4H,1H2
InChIKeyHLEGWVUZPQOQQO-UHFFFAOYSA-N
MW153.57 g/mol
LogP1.09
Rot. Bonds1

About 2-(chloromethyl)pyrimidine-5-carbonitrile

2-(chloromethyl)pyrimidine-5-carbonitrile (PubChem CID 55264696) has the molecular formula C6H4ClN3 and a molecular weight of 153.57 g/mol. Its IUPAC name is 2-(chloromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)pyrimidine-5-carbonitrile
PubChem CID55264696
Molecular FormulaC6H4ClN3
Molecular Weight153.57 g/mol
Exact Mass153.01
IUPAC Name2-(chloromethyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(CCl)nc1
InChIInChI=1S/C6H4ClN3/c7-1-6-9-3-5(2-8)4-10-6/h3-4H,1H2
InChIKeyHLEGWVUZPQOQQO-UHFFFAOYSA-N
XLogP1.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.57
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)pyrimidine-5-carbonitrile (CID 55264696) is 2-(chloromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)pyrimidine-5-carbonitrile is N#Cc1cnc(CCl)nc1.
What is the InChIKey of 2-(chloromethyl)pyrimidine-5-carbonitrile?
The InChIKey is HLEGWVUZPQOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3/c7-1-6-9-3-5(2-8)4-10-6/h3-4H,1H2.
What are the key properties of 2-(chloromethyl)pyrimidine-5-carbonitrile?
2-(chloromethyl)pyrimidine-5-carbonitrile has a molecular weight of 153.57 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 55264696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).