methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate

C15H22N2O4S — CID 129125727

IUPACmethyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(C)cc(S(C)=O)n2)CC1
InChIInChI=1S/C15H22N2O4S/c1-10-9-12(22(4)19)17-13(16-10)11-5-7-15(21-3,8-6-11)14(18)20-2/h9,11H,5-8H2,1-4H3
InChIKeyCYEORNOQCRRUQX-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.74
Rot. Bonds4

About methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate

methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate (PubChem CID 129125727) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate
PubChem CID129125727
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc(C)cc(S(C)=O)n2)CC1
InChIInChI=1S/C15H22N2O4S/c1-10-9-12(22(4)19)17-13(16-10)11-5-7-15(21-3,8-6-11)14(18)20-2/h9,11H,5-8H2,1-4H3
InChIKeyCYEORNOQCRRUQX-UHFFFAOYSA-N
XLogP1.74
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate (CID 129125727) is methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc(C)cc(S(C)=O)n2)CC1.
What is the InChIKey of methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CYEORNOQCRRUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10-9-12(22(4)19)17-13(16-10)11-5-7-15(21-3,8-6-11)14(18)20-2/h9,11H,5-8H2,1-4H3.
What are the key properties of methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate?
methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-4-(4-methyl-6-methylsulfinylpyrimidin-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 129125727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).