methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate

C12H18N2O5S — CID 154801896

IUPACmethyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cnc(OC)nc1C
InChIInChI=1S/C12H18N2O5S/c1-8(11(15)18-3)6-20(16,17)7-10-5-13-12(19-4)14-9(10)2/h5,8H,6-7H2,1-4H3
InChIKeyXOPSBZGLVHLZJA-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.52
Rot. Bonds6

About methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate

methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate (PubChem CID 154801896) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate
PubChem CID154801896
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)Cc1cnc(OC)nc1C
InChIInChI=1S/C12H18N2O5S/c1-8(11(15)18-3)6-20(16,17)7-10-5-13-12(19-4)14-9(10)2/h5,8H,6-7H2,1-4H3
InChIKeyXOPSBZGLVHLZJA-UHFFFAOYSA-N
XLogP0.52
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate (CID 154801896) is methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate is COC(=O)C(C)CS(=O)(=O)Cc1cnc(OC)nc1C.
What is the InChIKey of methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate?
The InChIKey is XOPSBZGLVHLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8(11(15)18-3)6-20(16,17)7-10-5-13-12(19-4)14-9(10)2/h5,8H,6-7H2,1-4H3.
What are the key properties of methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate?
methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate has a molecular weight of 302.35 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxy-4-methylpyrimidin-5-yl)methylsulfonyl]-2-methylpropanoate is sourced from PubChem (CID 154801896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).