methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate

C14H20Cl2N2O2S — CID 46854260

IUPACmethyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate
SMILESCCCCCCCCSc1nc(Cl)c(C(=O)OC)c(Cl)n1
InChIInChI=1S/C14H20Cl2N2O2S/c1-3-4-5-6-7-8-9-21-14-17-11(15)10(12(16)18-14)13(19)20-2/h3-9H2,1-2H3
InChIKeyVXTIIFDRKFKAKZ-UHFFFAOYSA-N
MW351.30 g/mol
LogP5.02
Rot. Bonds9

About methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate

methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate (PubChem CID 46854260) has the molecular formula C14H20Cl2N2O2S and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate
PubChem CID46854260
Molecular FormulaC14H20Cl2N2O2S
Molecular Weight351.30 g/mol
Exact Mass350.06
IUPAC Namemethyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate
SMILESCCCCCCCCSc1nc(Cl)c(C(=O)OC)c(Cl)n1
InChIInChI=1S/C14H20Cl2N2O2S/c1-3-4-5-6-7-8-9-21-14-17-11(15)10(12(16)18-14)13(19)20-2/h3-9H2,1-2H3
InChIKeyVXTIIFDRKFKAKZ-UHFFFAOYSA-N
XLogP5.02
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
2-Butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
CID 46854107
4,6-Dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
CID 46854108
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259
Methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 87719587
Methyl 4-chloro-6-cyclohexylsulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 140108510
Ethyl 4-amino-6-chloro-2-(methylthio)pyrimidine-5-carboxylate
CID 155225471
Ethyl 4-chloro-6-(dimethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524423
Methyl 4-(azepan-1-yl)-6-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 177203186
Methyl 4,6-dichloro-2-(methylsulfinyl)pyrimidine-5-carboxylate
CID 71304414

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate (CID 46854260) is methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate is CCCCCCCCSc1nc(Cl)c(C(=O)OC)c(Cl)n1.
What is the InChIKey of methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate?
The InChIKey is VXTIIFDRKFKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2S/c1-3-4-5-6-7-8-9-21-14-17-11(15)10(12(16)18-14)13(19)20-2/h3-9H2,1-2H3.
What are the key properties of methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate?
methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate has a molecular weight of 351.30 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 46854260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).