methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate

C17H19Cl3N4O4S — CID 19071352

IUPACmethyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1c(Cl)nc(C)nc1Cl.COC(=O)Cc1c(Cl)nc(C)nc1SC
InChIInChI=1S/C9H11ClN2O2S.C8H8Cl2N2O2/c1-5-11-8(10)6(4-7(13)14-2)9(12-5)15-3;1-4-11-7(9)5(8(10)12-4)3-6(13)14-2/h4H2,1-3H3;3H2,1-2H3
InChIKeyVJCIFILUSWOVDK-UHFFFAOYSA-N
MW481.79 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate

methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate (PubChem CID 19071352) has the molecular formula C17H19Cl3N4O4S and a molecular weight of 481.79 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate
PubChem CID19071352
Molecular FormulaC17H19Cl3N4O4S
Molecular Weight481.79 g/mol
Exact Mass480.02
IUPAC Namemethyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate
SMILESCOC(=O)Cc1c(Cl)nc(C)nc1Cl.COC(=O)Cc1c(Cl)nc(C)nc1SC
InChIInChI=1S/C9H11ClN2O2S.C8H8Cl2N2O2/c1-5-11-8(10)6(4-7(13)14-2)9(12-5)15-3;1-4-11-7(9)5(8(10)12-4)3-6(13)14-2/h4H2,1-3H3;3H2,1-2H3
InChIKeyVJCIFILUSWOVDK-UHFFFAOYSA-N
XLogP3.68
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate (CID 19071352) is methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate is COC(=O)Cc1c(Cl)nc(C)nc1Cl.COC(=O)Cc1c(Cl)nc(C)nc1SC.
What is the InChIKey of methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate?
The InChIKey is VJCIFILUSWOVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S.C8H8Cl2N2O2/c1-5-11-8(10)6(4-7(13)14-2)9(12-5)15-3;1-4-11-7(9)5(8(10)12-4)3-6(13)14-2/h4H2,1-3H3;3H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate?
methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate has a molecular weight of 481.79 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-methyl-6-methylsulfanylpyrimidin-5-yl)acetate;methyl 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetate is sourced from PubChem (CID 19071352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).