2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine

C7H10ClN3O2S — CID 82389341

IUPAC2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine
SMILESCc1nc(CCl)nc(N)c1S(C)(=O)=O
InChIInChI=1S/C7H10ClN3O2S/c1-4-6(14(2,12)13)7(9)11-5(3-8)10-4/h3H2,1-2H3,(H2,9,10,11)
InChIKeyJEZIRYLCJXQTPE-UHFFFAOYSA-N
MW235.70 g/mol
LogP0.51
Rot. Bonds2

About 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine

2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine (PubChem CID 82389341) has the molecular formula C7H10ClN3O2S and a molecular weight of 235.70 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine
PubChem CID82389341
Molecular FormulaC7H10ClN3O2S
Molecular Weight235.70 g/mol
Exact Mass235.02
IUPAC Name2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine
SMILESCc1nc(CCl)nc(N)c1S(C)(=O)=O
InChIInChI=1S/C7H10ClN3O2S/c1-4-6(14(2,12)13)7(9)11-5(3-8)10-4/h3H2,1-2H3,(H2,9,10,11)
InChIKeyJEZIRYLCJXQTPE-UHFFFAOYSA-N
XLogP0.51
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine?
The IUPAC name of 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine (CID 82389341) is 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine?
The canonical SMILES for 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine is Cc1nc(CCl)nc(N)c1S(C)(=O)=O.
What is the InChIKey of 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine?
The InChIKey is JEZIRYLCJXQTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2S/c1-4-6(14(2,12)13)7(9)11-5(3-8)10-4/h3H2,1-2H3,(H2,9,10,11).
What are the key properties of 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine?
2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine has a molecular weight of 235.70 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methyl-5-methylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 82389341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).