methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate

C14H20N2O4S — CID 162117458

IUPACmethyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccnc(CS(=O)(=O)C2CCC2)n1
InChIInChI=1S/C14H20N2O4S/c1-14(2,13(17)20-3)11-7-8-15-12(16-11)9-21(18,19)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3
InChIKeyZGYNRXQTLIARTD-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate

methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate (PubChem CID 162117458) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate
PubChem CID162117458
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccnc(CS(=O)(=O)C2CCC2)n1
InChIInChI=1S/C14H20N2O4S/c1-14(2,13(17)20-3)11-7-8-15-12(16-11)9-21(18,19)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3
InChIKeyZGYNRXQTLIARTD-UHFFFAOYSA-N
XLogP1.39
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one
CID 161477458
1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
CID 158251168
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
CID 158561013
methyl 2-(4-cyclohexylpyrimidin-2-yl)-2-methylpropanoate
CID 116901356
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
methyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)-2-methylpropanoate
CID 116890141
methyl 2-methyl-2-pyridin-2-ylpropanoate
CID 58077167
methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 139519570
methyl 2-methyl-2-[6-(2-trimethylsilylethoxy)-2-pyridinyl]propanoate
CID 177166836
methyl 2-methyl-2-(4-propylpyrimidin-2-yl)propanoate
CID 116901340
methyl 2-(6-chloropyridazin-3-yl)-2-methylpropanoate
CID 131499889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate (CID 162117458) is methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccnc(CS(=O)(=O)C2CCC2)n1.
What is the InChIKey of methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate?
The InChIKey is ZGYNRXQTLIARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(2,13(17)20-3)11-7-8-15-12(16-11)9-21(18,19)10-5-4-6-10/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate?
methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate has a molecular weight of 312.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclobutylsulfonylmethyl)pyrimidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 162117458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).