3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide

C12H18N2O2S — CID 70709762

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C)nc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O2S/c1-9-6-10(2)14-12(13-9)7-11-4-3-5-17(15,16)8-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyDNLIGWUGLUYJCE-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.46
Rot. Bonds2

About 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide

3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide (PubChem CID 70709762) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
PubChem CID70709762
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C)nc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O2S/c1-9-6-10(2)14-12(13-9)7-11-4-3-5-17(15,16)8-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyDNLIGWUGLUYJCE-UHFFFAOYSA-N
XLogP1.46
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide with MolForge

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
CID 84685067
5-[(1,1-dioxothian-3-yl)methyl]-1,2-oxazol-3-amine
CID 115094200
3-[(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]thiane 1,1-dioxide
CID 117141782
3-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115078654
2-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115078510
1-[5-[(1,1-dioxothian-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 115078575
1-[3-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-1-yl]ethanone
CID 73440134
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
5-[(1,1-dioxothian-3-yl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115092859
3-(1H-indol-6-ylmethyl)thiane 1,1-dioxide
CID 70767077
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115088925
2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083491

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide (CID 70709762) is 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide is Cc1cc(C)nc(CC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide?
The InChIKey is DNLIGWUGLUYJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-6-10(2)14-12(13-9)7-11-4-3-5-17(15,16)8-11/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide?
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 70709762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).