2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one

C11H8Cl2N2O — CID 137119595

IUPAC2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCl)[nH]1
InChIInChI=1S/C11H8Cl2N2O/c12-6-10-14-9(5-11(16)15-10)7-1-3-8(13)4-2-7/h1-5H,6H2,(H,14,15,16)
InChIKeyDZLIFMZPIKBZSK-UHFFFAOYSA-N
MW255.10 g/mol
LogP2.83
Rot. Bonds2

About 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one

2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one (PubChem CID 137119595) has the molecular formula C11H8Cl2N2O and a molecular weight of 255.10 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
PubChem CID137119595
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10 g/mol
Exact Mass254.00
IUPAC Name2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(Cl)cc2)nc(CCl)[nH]1
InChIInChI=1S/C11H8Cl2N2O/c12-6-10-14-9(5-11(16)15-10)7-1-3-8(13)4-2-7/h1-5H,6H2,(H,14,15,16)
InChIKeyDZLIFMZPIKBZSK-UHFFFAOYSA-N
XLogP2.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-(4-chlorophenyl)-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 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one (CID 137119595) is 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one is O=c1cc(-c2ccc(Cl)cc2)nc(CCl)[nH]1.
What is the InChIKey of 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one?
The InChIKey is DZLIFMZPIKBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O/c12-6-10-14-9(5-11(16)15-10)7-1-3-8(13)4-2-7/h1-5H,6H2,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one?
2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one has a molecular weight of 255.10 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-chlorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137119595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).