1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H17N3O4S — CID 43357004

IUPAC1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6-10(11(21-3)15-7(2)14-6)12(18)16-5-8(17)4-9(16)13(19)20/h8-9,17H,4-5H2,1-3H3,(H,19,20)
InChIKeyZHJHFLSWAUUOLY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.48
Rot. Bonds3

About 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43357004) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43357004
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6-10(11(21-3)15-7(2)14-6)12(18)16-5-8(17)4-9(16)13(19)20/h8-9,17H,4-5H2,1-3H3,(H,19,20)
InChIKeyZHJHFLSWAUUOLY-UHFFFAOYSA-N
XLogP0.48
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43357004) is 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is CSc1nc(C)nc(C)c1C(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ZHJHFLSWAUUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-10(11(21-3)15-7(2)14-6)12(18)16-5-8(17)4-9(16)13(19)20/h8-9,17H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43357004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).