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

C12H15N3O4S — CID 61136833

IUPAC(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-5-3-4-7(15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)/t7-/m0/s1
InChIKeyYWCDEOBMEYMQBZ-ZETCQYMHSA-N
MW297.34 g/mol
LogP0.49
Rot. Bonds3

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

(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61136833) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61136833
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-5-3-4-7(15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)/t7-/m0/s1
InChIKeyYWCDEOBMEYMQBZ-ZETCQYMHSA-N
XLogP0.49
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355679
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
CID 43356082
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43356519
4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43357005
3-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359535
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43469482
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 43469818
methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623812
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43630869
(2S,3S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 61132026
(4R)-3-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61145106

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 61136833) is (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YWCDEOBMEYMQBZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-8(9(20-2)14-12(19)13-6)10(16)15-5-3-4-7(15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)/t7-/m0/s1.
What are the key properties of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).