methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate

C12H15ClN2O2S — CID 80978197

IUPACmethyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H15ClN2O2S/c1-7-10(13)14-11(8-3-4-8)15-12(7)18-6-5-9(16)17-2/h8H,3-6H2,1-2H3
InChIKeyCXCDLZJDGUMQDO-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80978197) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80978197
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Namemethyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C2CC2)nc(Cl)c1C
InChIInChI=1S/C12H15ClN2O2S/c1-7-10(13)14-11(8-3-4-8)15-12(7)18-6-5-9(16)17-2/h8H,3-6H2,1-2H3
InChIKeyCXCDLZJDGUMQDO-UHFFFAOYSA-N
XLogP2.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate (CID 80978197) is methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(C2CC2)nc(Cl)c1C.
What is the InChIKey of methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is CXCDLZJDGUMQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-7-10(13)14-11(8-3-4-8)15-12(7)18-6-5-9(16)17-2/h8H,3-6H2,1-2H3.
What are the key properties of methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 286.78 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80978197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).