4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride

C7H8Cl2N2O2S — CID 88630379

IUPAC4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride
SMILESCCSc1ncc(C(=O)O)c(Cl)n1.Cl
InChIInChI=1S/C7H7ClN2O2S.ClH/c1-2-13-7-9-3-4(6(11)12)5(8)10-7;/h3H,2H2,1H3,(H,11,12);1H
InChIKeyYQPJPCCCPDHSGO-UHFFFAOYSA-N
MW255.13 g/mol
LogP2.36
Rot. Bonds3

About 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride

4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 88630379) has the molecular formula C7H8Cl2N2O2S and a molecular weight of 255.13 g/mol. Its IUPAC name is 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride
PubChem CID88630379
Molecular FormulaC7H8Cl2N2O2S
Molecular Weight255.13 g/mol
Exact Mass253.97
IUPAC Name4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride
SMILESCCSc1ncc(C(=O)O)c(Cl)n1.Cl
InChIInChI=1S/C7H7ClN2O2S.ClH/c1-2-13-7-9-3-4(6(11)12)5(8)10-7;/h3H,2H2,1H3,(H,11,12);1H
InChIKeyYQPJPCCCPDHSGO-UHFFFAOYSA-N
XLogP2.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
CID 80008
2-(Methylthio)pyrimidine-5-carboxylic acid
CID 3631794
2,4-Dichloro-5-pyrimidinecarboxylic acid
CID 21941896
4-Amino-2-(ethylthio)pyrimidine-5-carboxylic acid
CID 275300
Methyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
CID 7140344
4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid
CID 13857587
2-(Methanesulfonyl)pyrimidine-5-carboxylic acid
CID 18452757
4-Chloro-2-(methylsulfanyl)pyrimidine-5-carbonyl chloride
CID 18969078
2-Chloro-4-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 23071551
2-Amino-4-chloropyrimidine-5-carboxylic acid
CID 71299798
Ethyl 4-chloro-2-(ethylthio)pyrimidine-5-carboxylate
CID 97413
4-Fluoro-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 10103937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride (CID 88630379) is 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride is CCSc1ncc(C(=O)O)c(Cl)n1.Cl.
What is the InChIKey of 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is YQPJPCCCPDHSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2S.ClH/c1-2-13-7-9-3-4(6(11)12)5(8)10-7;/h3H,2H2,1H3,(H,11,12);1H.
What are the key properties of 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride?
4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 255.13 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylsulfanylpyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 88630379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).