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

C10H13ClN2O2S — CID 63733316

IUPACmethyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C10H13ClN2O2S/c1-6-9(11)12-7(2)13-10(6)16-5-4-8(14)15-3/h4-5H2,1-3H3
InChIKeyYRKVZBQNKUMGRL-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.40
Rot. Bonds4

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

methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 63733316) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID63733316
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(C)nc(Cl)c1C
InChIInChI=1S/C10H13ClN2O2S/c1-6-9(11)12-7(2)13-10(6)16-5-4-8(14)15-3/h4-5H2,1-3H3
InChIKeyYRKVZBQNKUMGRL-UHFFFAOYSA-N
XLogP2.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
Methyl 3-(2-amino-6-chloropyrimidin-4-ylthio)propanoate
CID 1484271
Methyl 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 106768671
Methyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106768673
Ethyl 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
CID 106768675
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
Methyl 2-(4-chloro-2-methyl-6-methylthio-pyrimidin-5-yl)-acetate
CID 19071337
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
(4,6-Dichloro-5-methyl-2-pyrimidinylthio)acetic acid, ethyl ester
CID 86733085

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate (CID 63733316) is methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(C)nc(Cl)c1C.
What is the InChIKey of methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is YRKVZBQNKUMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-6-9(11)12-7(2)13-10(6)16-5-4-8(14)15-3/h4-5H2,1-3H3.
What are the key properties of methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 260.75 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 63733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).