4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid

C13H18Cl2N2O2S — CID 46854108

IUPAC4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C13H18Cl2N2O2S/c1-2-3-4-5-6-7-8-20-13-16-10(14)9(12(18)19)11(15)17-13/h2-8H2,1H3,(H,18,19)
InChIKeyJBRLDKFOHBGFQT-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.93
Rot. Bonds9

About 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid

4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 46854108) has the molecular formula C13H18Cl2N2O2S and a molecular weight of 337.27 g/mol. Its IUPAC name is 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
PubChem CID46854108
Molecular FormulaC13H18Cl2N2O2S
Molecular Weight337.27 g/mol
Exact Mass336.05
IUPAC Name4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C13H18Cl2N2O2S/c1-2-3-4-5-6-7-8-20-13-16-10(14)9(12(18)19)11(15)17-13/h2-8H2,1H3,(H,18,19)
InChIKeyJBRLDKFOHBGFQT-UHFFFAOYSA-N
XLogP4.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid (CID 46854108) is 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid is CCCCCCCCSc1nc(Cl)c(C(=O)O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is JBRLDKFOHBGFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S/c1-2-3-4-5-6-7-8-20-13-16-10(14)9(12(18)19)11(15)17-13/h2-8H2,1H3,(H,18,19).
What are the key properties of 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid?
4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 337.27 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).