4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride

C7H8Cl2N2O6S2 — CID 88632726

IUPAC4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)c1nc(Cl)c(C(=O)O)c(S(C)(=O)=O)n1.Cl
InChIInChI=1S/C7H7ClN2O6S2.ClH/c1-17(13,14)5-3(6(11)12)4(8)9-7(10-5)18(2,15)16;/h1-2H3,(H,11,12);1H
InChIKeyQRSODFHUEJCUGU-UHFFFAOYSA-N
MW351.19 g/mol
LogP0.06
Rot. Bonds3

About 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride

4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 88632726) has the molecular formula C7H8Cl2N2O6S2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID88632726
Molecular FormulaC7H8Cl2N2O6S2
Molecular Weight351.19 g/mol
Exact Mass349.92
IUPAC Name4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride
SMILESCS(=O)(=O)c1nc(Cl)c(C(=O)O)c(S(C)(=O)=O)n1.Cl
InChIInChI=1S/C7H7ClN2O6S2.ClH/c1-17(13,14)5-3(6(11)12)4(8)9-7(10-5)18(2,15)16;/h1-2H3,(H,11,12);1H
InChIKeyQRSODFHUEJCUGU-UHFFFAOYSA-N
XLogP0.06
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
CID 68683508
4,6-dichloro-5-iodo-2-methylsulfonylpyrimidine
CID 133080967
1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone
CID 69198047
4,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid
CID 68829670
4-chloro-2-methylsulfonyl-5-phenylpyrimidine
CID 24903705
1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
CID 133056763
3-amino-2,6-dichloro-5-methylpyridine-4-carboxylic acid
CID 175448371
4-chloro-5-iodo-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 90368988
2,6-dichloro-4-methyl-5-nitropyridine-3-carboxylic acid
CID 71414970
5-benzyl-4-chloro-2-methylsulfonyl-6-pyrrolidin-1-ylpyrimidine
CID 58922965
5-bromo-6-chloro-2,4-dimethylpyridine-3-carboxylic acid
CID 83668119
6-methylsulfanyl-2-methylsulfonylpyrimidine-4-carboxylic acid
CID 83852802

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride (CID 88632726) is 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride is CS(=O)(=O)c1nc(Cl)c(C(=O)O)c(S(C)(=O)=O)n1.Cl.
What is the InChIKey of 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is QRSODFHUEJCUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O6S2.ClH/c1-17(13,14)5-3(6(11)12)4(8)9-7(10-5)18(2,15)16;/h1-2H3,(H,11,12);1H.
What are the key properties of 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride?
4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 351.19 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 88632726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).