2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid

C13H13N3O4S — CID 82169741

IUPAC2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O4S/c1-14-11-7-10(13(17)18)15-12(16-11)8-21(19,20)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyGYKVAFYLQDDXPS-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.19
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid

2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid (PubChem CID 82169741) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid
PubChem CID82169741
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid
SMILESCNc1cc(C(=O)O)nc(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C13H13N3O4S/c1-14-11-7-10(13(17)18)15-12(16-11)8-21(19,20)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyGYKVAFYLQDDXPS-UHFFFAOYSA-N
XLogP1.19
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169750
6-anilino-2-ethylpyrimidine-4-carboxylic acid
CID 82293665
6-(methylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82169719
6-(methylamino)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872051
2-ethyl-6-(ethylamino)pyrimidine-4-carboxylic acid
CID 82169792
6-(benzenesulfonamido)pyridine-2-carboxylic acid
CID 5263740
6-(ethylamino)-2-[(2-fluorophenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82169857
2-[(2-methoxyphenyl)methyl]-6-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 82169905
2-(phenylsulfanylmethyl)-6-(propylamino)pyrimidine-4-carboxylic acid
CID 82169953
3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 46354958
2-(3,4-dichlorophenyl)-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169696

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid (CID 82169741) is 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid is CNc1cc(C(=O)O)nc(CS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
The InChIKey is GYKVAFYLQDDXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-14-11-7-10(13(17)18)15-12(16-11)8-21(19,20)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid?
2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-6-(methylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82169741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).