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

C6H4Cl2N2O2S — CID 22053577

IUPAC4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
InChIKeyLUCAXEBLTQAMHS-UHFFFAOYSA-N
MW239.08 g/mol
LogP2.20
Rot. Bonds2

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

4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 22053577) has the molecular formula C6H4Cl2N2O2S and a molecular weight of 239.08 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID22053577
Molecular FormulaC6H4Cl2N2O2S
Molecular Weight239.08 g/mol
Exact Mass237.94
IUPAC Name4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCSc1nc(Cl)c(C(=O)O)c(Cl)n1
InChIInChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12)
InChIKeyLUCAXEBLTQAMHS-UHFFFAOYSA-N
XLogP2.20
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
4,6-Dichloropyrimidine-5-carboxylic acid
CID 24820487
Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 533817
Trichloropyrimidine-5-carboxylic acid
CID 20083957
4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid
CID 13857587
4,6-Dichloro-2-methylpyrimidine-5-carboxylic acid
CID 58265017
4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 70700377
Methyl 4,6-dichloro-2-(methylthio)pyrimidine-5-carboxylate
CID 71304416
4,6-Dichloro-2-(methylthio)pyrimidine-5-carbonyl chloride
CID 72699144
4-Chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
CID 20036879
2-Butylsulfanyl-4,6-dichloropyrimidine-5-carboxylic acid
CID 46854107
4,6-Dichloro-2-octylsulfanylpyrimidine-5-carboxylic acid
CID 46854108

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 22053577) is 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid is CSc1nc(Cl)c(C(=O)O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is LUCAXEBLTQAMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2S/c1-13-6-9-3(7)2(5(11)12)4(8)10-6/h1H3,(H,11,12).
What are the key properties of 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid?
4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 239.08 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 22053577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).