4-(chloromethyl)pyrimidine

C5H5ClN2 — CID 13123553

IUPAC4-(chloromethyl)pyrimidine
SMILESClCc1ccncn1
InChIInChI=1S/C5H5ClN2/c6-3-5-1-2-7-4-8-5/h1-2,4H,3H2
InChIKeyAROGQTWAAJTEFR-UHFFFAOYSA-N
MW128.56 g/mol
LogP1.22
Rot. Bonds1

About 4-(chloromethyl)pyrimidine

4-(chloromethyl)pyrimidine (PubChem CID 13123553) has the molecular formula C5H5ClN2 and a molecular weight of 128.56 g/mol. Its IUPAC name is 4-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)pyrimidine
PubChem CID13123553
Molecular FormulaC5H5ClN2
Molecular Weight128.56 g/mol
Exact Mass128.01
IUPAC Name4-(chloromethyl)pyrimidine
SMILESClCc1ccncn1
InChIInChI=1S/C5H5ClN2/c6-3-5-1-2-7-4-8-5/h1-2,4H,3H2
InChIKeyAROGQTWAAJTEFR-UHFFFAOYSA-N
XLogP1.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.56
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)pyrimidine?
The IUPAC name of 4-(chloromethyl)pyrimidine (CID 13123553) is 4-(chloromethyl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)pyrimidine is ClCc1ccncn1.
What is the InChIKey of 4-(chloromethyl)pyrimidine?
The InChIKey is AROGQTWAAJTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2/c6-3-5-1-2-7-4-8-5/h1-2,4H,3H2.
What are the key properties of 4-(chloromethyl)pyrimidine?
4-(chloromethyl)pyrimidine has a molecular weight of 128.56 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)pyrimidine is sourced from PubChem (CID 13123553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).