4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid

C13H19N3O6S2 — CID 136834770

IUPAC4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(CSC)n1)C(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-3-24(21,22)5-4-8(13(19)20)15-12(18)9-6-11(17)16-10(14-9)7-23-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyMUADFDOOXWSJPR-UHFFFAOYSA-N
MW377.44 g/mol
LogP-0.36
Rot. Bonds9

About 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid

4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid (PubChem CID 136834770) has the molecular formula C13H19N3O6S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid
PubChem CID136834770
Molecular FormulaC13H19N3O6S2
Molecular Weight377.44 g/mol
Exact Mass377.07
IUPAC Name4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(CSC)n1)C(=O)O
InChIInChI=1S/C13H19N3O6S2/c1-3-24(21,22)5-4-8(13(19)20)15-12(18)9-6-11(17)16-10(14-9)7-23-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyMUADFDOOXWSJPR-UHFFFAOYSA-N
XLogP-0.36
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705749
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705823
N-cyclododecyl-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705774
2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]pentanedioic acid
CID 136705602
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
N-(5-hydroxynaphthalen-1-yl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705736
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834716

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid (CID 136834770) is 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)c1cc(=O)[nH]c(CSC)n1)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid?
The InChIKey is MUADFDOOXWSJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S2/c1-3-24(21,22)5-4-8(13(19)20)15-12(18)9-6-11(17)16-10(14-9)7-23-2/h6,8H,3-5,7H2,1-2H3,(H,15,18)(H,19,20)(H,14,16,17).
What are the key properties of 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid?
4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid has a molecular weight of 377.44 g/mol, XLogP of -0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 136834770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).