3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one

C13H16ClN3OS — CID 55236261

IUPAC3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C13H16ClN3OS/c1-9-6-13(18)17(10(2)15-9)5-3-4-12-16-11(7-14)8-19-12/h6,8H,3-5,7H2,1-2H3
InChIKeyURGFKUHUDHYPKT-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.69
Rot. Bonds5

About 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one

3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 55236261) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one
PubChem CID55236261
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C13H16ClN3OS/c1-9-6-13(18)17(10(2)15-9)5-3-4-12-16-11(7-14)8-19-12/h6,8H,3-5,7H2,1-2H3
InChIKeyURGFKUHUDHYPKT-UHFFFAOYSA-N
XLogP2.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-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 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one (CID 55236261) is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCc2nc(CCl)cs2)c(C)n1.
What is the InChIKey of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is URGFKUHUDHYPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-9-6-13(18)17(10(2)15-9)5-3-4-12-16-11(7-14)8-19-12/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one?
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 297.81 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 55236261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).