4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid

C13H12N2O4S — CID 102974078

IUPAC4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-6-14-9-15-12(11)8-20(18,19)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2,(H,16,17)
InChIKeyOWJOHSRQEFDREA-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.29
Rot. Bonds5

About 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid

4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974078) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974078
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H12N2O4S/c16-13(17)11-6-14-9-15-12(11)8-20(18,19)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2,(H,16,17)
InChIKeyOWJOHSRQEFDREA-UHFFFAOYSA-N
XLogP1.29
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
4-[(2-fluorophenyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
CID 102974070
4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]pyrimidine-5-carboxylic acid
CID 102974089
4-(benzylsulfonylmethyl)benzoic acid
CID 43444416
4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974092
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-(benzylsulfonylmethyl)-2-fluorobenzoic acid
CID 106698972
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
4-[(4-phenylpyrazol-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973952
2-(benzylsulfonylmethyl)furan-3-carboxylic acid
CID 43477672
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid (CID 102974078) is 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OWJOHSRQEFDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(17)11-6-14-9-15-12(11)8-20(18,19)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2,(H,16,17).
What are the key properties of 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid?
4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).