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

C12H15N3O4S — CID 78921919

IUPAC(2R)-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-/m1/s1
InChIKeyYWCDEOBMEYMQBZ-SSDOTTSWSA-N
MW297.34 g/mol
LogP0.49
Rot. Bonds3

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

(2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 78921919) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID78921919
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2R)-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-/m1/s1
InChIKeyYWCDEOBMEYMQBZ-SSDOTTSWSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 78921919) is (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-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 (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YWCDEOBMEYMQBZ-SSDOTTSWSA-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-/m1/s1.
What are the key properties of (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2R)-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 (2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78921919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).