4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H17N3O4S — CID 63719961

IUPAC4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O4S/c1-6-4-16(5-8(6)12(18)19)11(17)9-7(2)14-13(20)15-10(9)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyMTRASQFFURIEDR-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.59
Rot. Bonds3

About 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63719961) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63719961
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C13H17N3O4S/c1-6-4-16(5-8(6)12(18)19)11(17)9-7(2)14-13(20)15-10(9)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)
InChIKeyMTRASQFFURIEDR-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43172720
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 43354247
4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43355135
4-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43360145
2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 55105306
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid
CID 60831076
3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 60988879
3-[ethyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 61008567
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370862
2-methyl-3-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 61598633
methyl 4-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoate
CID 61600923
5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 62371850

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 63719961) is 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTRASQFFURIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-4-16(5-8(6)12(18)19)11(17)9-7(2)14-13(20)15-10(9)21-3/h6,8H,4-5H2,1-3H3,(H,18,19)(H,14,15,20).
What are the key properties of 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).