4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine

C11H15ClN2S2 — CID 103346814

IUPAC4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCC(c2nccc(CCl)n2)SC1C
InChIInChI=1S/C11H15ClN2S2/c1-7-8(2)16-10(6-15-7)11-13-4-3-9(5-12)14-11/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyWFGTZZPCQMTDEV-UHFFFAOYSA-N
MW274.84 g/mol
LogP3.51
Rot. Bonds2

About 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine

4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 103346814) has the molecular formula C11H15ClN2S2 and a molecular weight of 274.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine
PubChem CID103346814
Molecular FormulaC11H15ClN2S2
Molecular Weight274.84 g/mol
Exact Mass274.04
IUPAC Name4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCC(c2nccc(CCl)n2)SC1C
InChIInChI=1S/C11H15ClN2S2/c1-7-8(2)16-10(6-15-7)11-13-4-3-9(5-12)14-11/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyWFGTZZPCQMTDEV-UHFFFAOYSA-N
XLogP3.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)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 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine (CID 103346814) is 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine is CC1SCC(c2nccc(CCl)n2)SC1C.
What is the InChIKey of 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is WFGTZZPCQMTDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S2/c1-7-8(2)16-10(6-15-7)11-13-4-3-9(5-12)14-11/h3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine?
4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 274.84 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 103346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).