4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid

C8H10N2O4S — CID 68683508

IUPAC4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCc1nc(S(C)(=O)=O)nc(C)c1C(=O)O
InChIInChI=1S/C8H10N2O4S/c1-4-6(7(11)12)5(2)10-8(9-4)15(3,13)14/h1-3H3,(H,11,12)
InChIKeyCBQLDNVKYWOOLY-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.20
Rot. Bonds2

About 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid

4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid (PubChem CID 68683508) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
PubChem CID68683508
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid
SMILESCc1nc(S(C)(=O)=O)nc(C)c1C(=O)O
InChIInChI=1S/C8H10N2O4S/c1-4-6(7(11)12)5(2)10-8(9-4)15(3,13)14/h1-3H3,(H,11,12)
InChIKeyCBQLDNVKYWOOLY-UHFFFAOYSA-N
XLogP0.20
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-Dimethylpyrimidine-5-carboxylic acid
CID 14922222
Trimethylpyrimidine-5-carboxylic acid
CID 13203797
2-Chloro-4,6-dimethylpyrimidine-5-carboxylic acid
CID 55273562
Trimethylpyrimidine-5-carboxylic acid hydrochloride
CID 155819947
Ethyl 4-(difluoromethyl)-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 169260278
4-Ethyl-6-methyl-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 90964068
2-Methoxy-4-methyl-6-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 53405112
4,6-Dimethyl-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylic acid
CID 62744188
4,6-Dimethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylic acid
CID 79964412
4-(Difluoromethyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 130610720
1-(4,6-Dimethyl-2-methylsulfonylpyrimidin-5-yl)ethanone
CID 11096361
2-Methoxy-4,6-dimethylpyrimidine-5-carboxylic acid
CID 20982076

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid (CID 68683508) is 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid is Cc1nc(S(C)(=O)=O)nc(C)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid?
The InChIKey is CBQLDNVKYWOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-4-6(7(11)12)5(2)10-8(9-4)15(3,13)14/h1-3H3,(H,11,12).
What are the key properties of 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid?
4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid has a molecular weight of 230.24 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-methylsulfonylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 68683508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).