4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid

C15H12N6O6S2 — CID 167248210

IUPAC4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
SMILESCS(=O)(=O)c1nccc(-c2cc(-c3ccnc(S(C)(=O)=O)n3)nc(C(=O)O)n2)n1
InChIInChI=1S/C15H12N6O6S2/c1-28(24,25)14-16-5-3-8(20-14)10-7-11(19-12(18-10)13(22)23)9-4-6-17-15(21-9)29(2,26)27/h3-7H,1-2H3,(H,22,23)
InChIKeyARLOEVXMIHJUTK-UHFFFAOYSA-N
MW436.43 g/mol
LogP-0.10
Rot. Bonds5

About 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid

4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid (PubChem CID 167248210) has the molecular formula C15H12N6O6S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
PubChem CID167248210
Molecular FormulaC15H12N6O6S2
Molecular Weight436.43 g/mol
Exact Mass436.03
IUPAC Name4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
SMILESCS(=O)(=O)c1nccc(-c2cc(-c3ccnc(S(C)(=O)=O)n3)nc(C(=O)O)n2)n1
InChIInChI=1S/C15H12N6O6S2/c1-28(24,25)14-16-5-3-8(20-14)10-7-11(19-12(18-10)13(22)23)9-4-6-17-15(21-9)29(2,26)27/h3-7H,1-2H3,(H,22,23)
InChIKeyARLOEVXMIHJUTK-UHFFFAOYSA-N
XLogP-0.10
TPSA182.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4,6-bis(2-methylsulfonylpyrimidin-4-yl)-1,3,5-triazine-2-carboxylic acid
CID 167248209
4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyridin-2-one
CID 118447094
4-(2-chloro-3-pyridinyl)-2-methylsulfonylpyrimidine
CID 86602591
2-amino-2-(2-methylsulfonylpyrimidin-4-yl)acetic acid
CID 84694364
1-methyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 69399884
3-bromo-6-(2-methylsulfonylpyrimidin-4-yl)-2-(1,3-thiazol-2-yl)pyridin-4-amine
CID 138555360
4-(1-methylpyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 67397716
4-cyclobutyl-2-methylsulfonylpyrimidine
CID 82394382
2-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-3-propan-2-ylpyrazolo[4,3-b]pyridine
CID 169234782
4-tert-butyl-6-methylsulfonylpyrimidine-2-carboxylic acid
CID 83825692
N-methyl-N-[5-(2-methylsulfonylpyrimidin-4-yl)thiophen-2-yl]sulfanylmethanamine
CID 143454138
4-(3-bromo-5-propan-2-yl-1H-pyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 101485891

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid (CID 167248210) is 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid is CS(=O)(=O)c1nccc(-c2cc(-c3ccnc(S(C)(=O)=O)n3)nc(C(=O)O)n2)n1.
What is the InChIKey of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid?
The InChIKey is ARLOEVXMIHJUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O6S2/c1-28(24,25)14-16-5-3-8(20-14)10-7-11(19-12(18-10)13(22)23)9-4-6-17-15(21-9)29(2,26)27/h3-7H,1-2H3,(H,22,23).
What are the key properties of 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid?
4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid has a molecular weight of 436.43 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).