5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one

C7H8Cl2N2O2 — CID 135987426

IUPAC5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one
SMILESCCOc1nc(CCl)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H8Cl2N2O2/c1-2-13-7-10-4(3-8)5(9)6(12)11-7/h2-3H2,1H3,(H,10,11,12)
InChIKeyUZMSXJSZTZXECU-UHFFFAOYSA-N
MW223.06 g/mol
LogP1.56
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one

5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one (PubChem CID 135987426) has the molecular formula C7H8Cl2N2O2 and a molecular weight of 223.06 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one
PubChem CID135987426
Molecular FormulaC7H8Cl2N2O2
Molecular Weight223.06 g/mol
Exact Mass222.00
IUPAC Name5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one
SMILESCCOc1nc(CCl)c(Cl)c(=O)[nH]1
InChIInChI=1S/C7H8Cl2N2O2/c1-2-13-7-10-4(3-8)5(9)6(12)11-7/h2-3H2,1H3,(H,10,11,12)
InChIKeyUZMSXJSZTZXECU-UHFFFAOYSA-N
XLogP1.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one 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 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one (CID 135987426) is 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one is CCOc1nc(CCl)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one?
The InChIKey is UZMSXJSZTZXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O2/c1-2-13-7-10-4(3-8)5(9)6(12)11-7/h2-3H2,1H3,(H,10,11,12).
What are the key properties of 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one?
5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one has a molecular weight of 223.06 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-ethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 135987426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).