6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

C13H17N3O4S — CID 43169280

IUPAC6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N2CCCCC2)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8-10(12(18)19)11(15-13(20)14-8)21-7-9(17)16-5-3-2-4-6-16/h2-7H2,1H3,(H,18,19)(H,14,15,20)
InChIKeyYEIVMMMASRKMGC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.88
Rot. Bonds4

About 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169280) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43169280
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCC(=O)N2CCCCC2)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8-10(12(18)19)11(15-13(20)14-8)21-7-9(17)16-5-3-2-4-6-16/h2-7H2,1H3,(H,18,19)(H,14,15,20)
InChIKeyYEIVMMMASRKMGC-UHFFFAOYSA-N
XLogP0.88
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-methyl-2-oxo-4-((2-(piperidin-1-yl)ethyl)thio)-1,2-dihydropyrimidine-5-carboxylate
CID 7585642
ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585625
6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270
6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
6-methyl-2-oxo-4-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272
6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43169275
6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169279
4-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169285
4-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169292
4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169294
4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169296
6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169940

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43169280) is 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCC(=O)N2CCCCC2)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is YEIVMMMASRKMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8-10(12(18)19)11(15-13(20)14-8)21-7-9(17)16-5-3-2-4-6-16/h2-7H2,1H3,(H,18,19)(H,14,15,20).
What are the key properties of 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).