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

C16H15ClN2O3S — CID 143876453

IUPACmethyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(SC)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H15ClN2O3S/c1-21-15(20)16(7-8-16)22-12-9-13(23-2)19-14(18-12)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyMZDJHXWAGBIDKD-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.60
Rot. Bonds5

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

methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (PubChem CID 143876453) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
PubChem CID143876453
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Namemethyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
SMILESCOC(=O)C1(Oc2cc(SC)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H15ClN2O3S/c1-21-15(20)16(7-8-16)22-12-9-13(23-2)19-14(18-12)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyMZDJHXWAGBIDKD-UHFFFAOYSA-N
XLogP3.60
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-(4-fluorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 143876525
methyl 1-[6-(4-chlorophenyl)-2-methylsulfonylpyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 58134570
methyl 1-[2-(4-chloro-3-fluorophenyl)-6-(2-hydroxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 135987209
methyl 1-[2-chloro-6-(4-fluorophenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylate
CID 58134367
1-[2-(3,4-difluorophenyl)-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]oxycyclopropane-1-carboxylic acid
CID 58134457
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
methyl 1-(4-bromo-2,6-difluorophenoxy)cyclopropane-1-carboxylate
CID 90299118
methyl 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733584
methyl 1-[4-[acetyl-[1-[2-(4-chlorophenyl)benzimidazol-1-yl]cyclohexyl]amino]-3-fluorophenoxy]cyclopropane-1-carboxylate
CID 90731357
1-[[2-(4-chlorophenyl)-6-(2-fluoro-5-methoxyphenyl)pyrimidin-4-yl]amino]cyclopropane-1-carboxylic acid
CID 70795850
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate (CID 143876453) is methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is COC(=O)C1(Oc2cc(SC)nc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
The InChIKey is MZDJHXWAGBIDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-21-15(20)16(7-8-16)22-12-9-13(23-2)19-14(18-12)10-3-5-11(17)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate?
methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)-6-methylsulfanylpyrimidin-4-yl]oxycyclopropane-1-carboxylate is sourced from PubChem (CID 143876453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).