1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid

C13H17N3O4S — CID 43354247

IUPAC1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-8(4-6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)
InChIKeyYCJOVIPBILNIFC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.74
Rot. Bonds3

About 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid

1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid (PubChem CID 43354247) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
PubChem CID43354247
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-8(4-6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)
InChIKeyYCJOVIPBILNIFC-UHFFFAOYSA-N
XLogP0.74
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43355135
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 43355902
4-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43360145
5-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 60958302
methyl 4-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
CID 61600923
5-[3-(2-hydroxyethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 62356084
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031452
4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63719961
4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 64095697
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
CID 64603185
2-[[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]methyl]butanoic acid
CID 65218164

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid (CID 43354247) is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is YCJOVIPBILNIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-8(4-6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20).
What are the key properties of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid?
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 43354247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).