6-(1-chloroethyl)-1H-pyrimidine-2,4-dione

C6H7ClN2O2 — CID 70430271

IUPAC6-(1-chloroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(Cl)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H7ClN2O2/c1-3(7)4-2-5(10)9-6(11)8-4/h2-3H,1H3,(H2,8,9,10,11)
InChIKeyNSNKKAHYBVRLHP-UHFFFAOYSA-N
MW174.59 g/mol
LogP0.36
Rot. Bonds1

About 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione

6-(1-chloroethyl)-1H-pyrimidine-2,4-dione (PubChem CID 70430271) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(1-chloroethyl)-1H-pyrimidine-2,4-dione
PubChem CID70430271
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name6-(1-chloroethyl)-1H-pyrimidine-2,4-dione
SMILESCC(Cl)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H7ClN2O2/c1-3(7)4-2-5(10)9-6(11)8-4/h2-3H,1H3,(H2,8,9,10,11)
InChIKeyNSNKKAHYBVRLHP-UHFFFAOYSA-N
XLogP0.36
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione 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 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione (CID 70430271) is 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione is CC(Cl)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is NSNKKAHYBVRLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-3(7)4-2-5(10)9-6(11)8-4/h2-3H,1H3,(H2,8,9,10,11).
What are the key properties of 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione?
6-(1-chloroethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 174.59 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70430271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).