2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid

C9H14N4O4S — CID 106342754

IUPAC2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
SMILESCS(=O)(=O)NCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C9H14N4O4S/c1-18(16,17)12-5-2-4-10-9-11-6-3-7(13-9)8(14)15/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyXSUMKWLPIIPKFI-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.47
Rot. Bonds7

About 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid

2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid (PubChem CID 106342754) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
PubChem CID106342754
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
SMILESCS(=O)(=O)NCCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C9H14N4O4S/c1-18(16,17)12-5-2-4-10-9-11-6-3-7(13-9)8(14)15/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyXSUMKWLPIIPKFI-UHFFFAOYSA-N
XLogP-0.47
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carbothioamide
CID 106339028
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
N-[3-[[2-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332352
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
CID 106339812
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carboxylic acid
CID 107553286
2-(2-ethylsulfinylethylamino)pyrimidine-4-carboxylic acid
CID 107554425
2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-4-carboxylic acid
CID 107553233
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid (CID 106342754) is 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid is CS(=O)(=O)NCCCNc1nccc(C(=O)O)n1.
What is the InChIKey of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid?
The InChIKey is XSUMKWLPIIPKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-18(16,17)12-5-2-4-10-9-11-6-3-7(13-9)8(14)15/h3,6,12H,2,4-5H2,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid?
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106342754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).