(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate

C11H14Cl2N2O2S — CID 121005848

IUPAC(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate
SMILESCSc1nc(Cl)c(COC(=O)C(C)(C)C)c(Cl)n1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(2,3)9(16)17-5-6-7(12)14-10(18-4)15-8(6)13/h5H2,1-4H3
InChIKeyNNOTUBRSQIKLJS-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.59
Rot. Bonds3

About (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate

(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate (PubChem CID 121005848) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate
PubChem CID121005848
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate
SMILESCSc1nc(Cl)c(COC(=O)C(C)(C)C)c(Cl)n1
InChIInChI=1S/C11H14Cl2N2O2S/c1-11(2,3)9(16)17-5-6-7(12)14-10(18-4)15-8(6)13/h5H2,1-4H3
InChIKeyNNOTUBRSQIKLJS-UHFFFAOYSA-N
XLogP3.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
Ethyl 2,4,6-trichloropyrimidine-5-carboxylate
CID 21559811
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259
(4,6-Dichloro-5-methyl-2-pyrimidinylthio)acetic acid, ethyl ester
CID 86733085
4,6-Dichloro-5-(cyclopentyloxymethyl)-2-methylsulfanylpyrimidine
CID 87813348
4,6-Dichloro-5-(4-methyl-1,3-dioxetan-2-yl)-2-methylsulfanylpyrimidine
CID 88408710
(4,6-Dichloro-2-methylpyrimidin-5-yl)methyl acetate
CID 149941869
Ethyl 4-amino-6-chloro-2-(methylthio)pyrimidine-5-carboxylate
CID 155225471
Ethyl 4-chloro-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524423
4,6-Dichloro-5-(1,3-dioxolan-2-yl)-2-methylsulfanylpyrimidine
CID 172365555
4,6-Dichloro-5-(dimethoxymethyl)-2-methylsulfanylpyrimidine
CID 172765083

Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate (CID 121005848) is (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate is CSc1nc(Cl)c(COC(=O)C(C)(C)C)c(Cl)n1.
What is the InChIKey of (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is NNOTUBRSQIKLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-11(2,3)9(16)17-5-6-7(12)14-10(18-4)15-8(6)13/h5H2,1-4H3.
What are the key properties of (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate?
(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 309.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 121005848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).