4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid

C10H14N2O4S — CID 83825692

IUPAC4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid
SMILESCC(C)(C)c1cc(S(C)(=O)=O)nc(C(=O)O)n1
InChIInChI=1S/C10H14N2O4S/c1-10(2,3)6-5-7(17(4,15)16)12-8(11-6)9(13)14/h5H,1-4H3,(H,13,14)
InChIKeyJQSOQMUGUGVKBW-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.88
Rot. Bonds2

About 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid

4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid (PubChem CID 83825692) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid
PubChem CID83825692
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid
SMILESCC(C)(C)c1cc(S(C)(=O)=O)nc(C(=O)O)n1
InChIInChI=1S/C10H14N2O4S/c1-10(2,3)6-5-7(17(4,15)16)12-8(11-6)9(13)14/h5H,1-4H3,(H,13,14)
InChIKeyJQSOQMUGUGVKBW-UHFFFAOYSA-N
XLogP0.88
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-6-methylsulfonylpyridine-4-carboxylic acid
CID 84692631
4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
CID 167248210
2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
CID 84690011
6-tert-butyl-2-methoxypyrimidine-4-carboxylic acid
CID 83852238
4,6-dimethyl-1,3,5-triazine-2-carboxylic acid
CID 58078164
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
6-methylsulfonylpyrazine-2-carboxylic acid
CID 119030966
2-tert-butyl-6-(3,3-dimethylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 104828594
4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid
CID 167248209
1-(4-amino-6-tert-butylpyrimidin-2-yl)propan-1-one
CID 147303015
2-(6-tert-butyl-2-chloropyrimidin-4-yl)acetic acid
CID 83852529
5-amino-7-methylsulfonylimidazo[1,2-c]pyrimidine-2-carboxylic acid
CID 82380639

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid (CID 83825692) is 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid is CC(C)(C)c1cc(S(C)(=O)=O)nc(C(=O)O)n1.
What is the InChIKey of 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid?
The InChIKey is JQSOQMUGUGVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-10(2,3)6-5-7(17(4,15)16)12-8(11-6)9(13)14/h5H,1-4H3,(H,13,14).
What are the key properties of 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid?
4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 83825692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).