4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine

C9H12Cl2N2S — CID 130692064

IUPAC4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine
SMILESCSC(C)(C)c1nc(Cl)cc(CCl)n1
InChIInChI=1S/C9H12Cl2N2S/c1-9(2,14-3)8-12-6(5-10)4-7(11)13-8/h4H,5H2,1-3H3
InChIKeyWUTHQAHIGMXASW-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.47
Rot. Bonds3

About 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine

4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine (PubChem CID 130692064) has the molecular formula C9H12Cl2N2S and a molecular weight of 251.18 g/mol. Its IUPAC name is 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine
PubChem CID130692064
Molecular FormulaC9H12Cl2N2S
Molecular Weight251.18 g/mol
Exact Mass250.01
IUPAC Name4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine
SMILESCSC(C)(C)c1nc(Cl)cc(CCl)n1
InChIInChI=1S/C9H12Cl2N2S/c1-9(2,14-3)8-12-6(5-10)4-7(11)13-8/h4H,5H2,1-3H3
InChIKeyWUTHQAHIGMXASW-UHFFFAOYSA-N
XLogP3.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine?
The IUPAC name of 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine (CID 130692064) is 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine?
The canonical SMILES for 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine is CSC(C)(C)c1nc(Cl)cc(CCl)n1.
What is the InChIKey of 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine?
The InChIKey is WUTHQAHIGMXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2S/c1-9(2,14-3)8-12-6(5-10)4-7(11)13-8/h4H,5H2,1-3H3.
What are the key properties of 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine?
4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine has a molecular weight of 251.18 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(chloromethyl)-2-(2-methylsulfanylpropan-2-yl)pyrimidine is sourced from PubChem (CID 130692064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).