methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

C16H15ClN2O5S — CID 58134570

IUPACmethyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C16H15ClN2O5S/c1-23-14(20)16(7-8-16)24-13-9-12(10-3-5-11(17)6-4-10)18-15(19-13)25(2,21)22/h3-6,9H,7-8H2,1-2H3
InChIKeyWIFXAEOVDWRUCR-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.28
Rot. Bonds5

About methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate

methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 58134570) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID58134570
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Namemethyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(-c3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C16H15ClN2O5S/c1-23-14(20)16(7-8-16)24-13-9-12(10-3-5-11(17)6-4-10)18-15(19-13)25(2,21)22/h3-6,9H,7-8H2,1-2H3
InChIKeyWIFXAEOVDWRUCR-UHFFFAOYSA-N
XLogP2.28
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 58134570) is methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(-c3ccc(Cl)cc3)nc(S(C)(=O)=O)n2)CC1.
What is the InChIKey of methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is WIFXAEOVDWRUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-23-14(20)16(7-8-16)24-13-9-12(10-3-5-11(17)6-4-10)18-15(19-13)25(2,21)22/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 382.83 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 58134570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).