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

C12H17ClN2O2S — CID 80978348

IUPACmethyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCCc1nc(Cl)c(C)c(SCCC(=O)OC)n1
InChIInChI=1S/C12H17ClN2O2S/c1-4-5-9-14-11(13)8(2)12(15-9)18-7-6-10(16)17-3/h4-7H2,1-3H3
InChIKeyIMNUWFAQAHTTRU-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.05
Rot. Bonds6

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

methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80978348) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80978348
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Namemethyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate
SMILESCCCc1nc(Cl)c(C)c(SCCC(=O)OC)n1
InChIInChI=1S/C12H17ClN2O2S/c1-4-5-9-14-11(13)8(2)12(15-9)18-7-6-10(16)17-3/h4-7H2,1-3H3
InChIKeyIMNUWFAQAHTTRU-UHFFFAOYSA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.05
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-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate (CID 80978348) is methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate is CCCc1nc(Cl)c(C)c(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is IMNUWFAQAHTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-4-5-9-14-11(13)8(2)12(15-9)18-7-6-10(16)17-3/h4-7H2,1-3H3.
What are the key properties of methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 288.80 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80978348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).