3-chloro-4H-pyrimidine

C4H5ClN2 — CID 54246471

IUPAC3-chloro-4H-pyrimidine
SMILESClN1C=NC=CC1
InChIInChI=1S/C4H5ClN2/c5-7-3-1-2-6-4-7/h1-2,4H,3H2
InChIKeyQTPRJJKWAAFDNA-UHFFFAOYSA-N
MW116.55 g/mol
LogP1.00
Rot. Bonds

About 3-chloro-4H-pyrimidine

3-chloro-4H-pyrimidine (PubChem CID 54246471) has the molecular formula C4H5ClN2 and a molecular weight of 116.55 g/mol. Its IUPAC name is 3-chloro-4H-pyrimidine.

Molecular Properties

Compound Name3-chloro-4H-pyrimidine
PubChem CID54246471
Molecular FormulaC4H5ClN2
Molecular Weight116.55 g/mol
Exact Mass116.01
IUPAC Name3-chloro-4H-pyrimidine
SMILESClN1C=NC=CC1
InChIInChI=1S/C4H5ClN2/c5-7-3-1-2-6-4-7/h1-2,4H,3H2
InChIKeyQTPRJJKWAAFDNA-UHFFFAOYSA-N
XLogP1.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.55
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4H-pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4H-pyrimidine?
The IUPAC name of 3-chloro-4H-pyrimidine (CID 54246471) is 3-chloro-4H-pyrimidine.
What is the SMILES notation for 3-chloro-4H-pyrimidine?
The canonical SMILES for 3-chloro-4H-pyrimidine is ClN1C=NC=CC1.
What is the InChIKey of 3-chloro-4H-pyrimidine?
The InChIKey is QTPRJJKWAAFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2/c5-7-3-1-2-6-4-7/h1-2,4H,3H2.
What are the key properties of 3-chloro-4H-pyrimidine?
3-chloro-4H-pyrimidine has a molecular weight of 116.55 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4H-pyrimidine is sourced from PubChem (CID 54246471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).