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

C13H17N3O3S — CID 61136834

IUPAC(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O3S/c1-7-10(11(20-3)15-8(2)14-7)12(17)16-6-4-5-9(16)13(18)19/h9H,4-6H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyKPMJUZMJLPHSQS-VIFPVBQESA-N
MW295.36 g/mol
LogP1.50
Rot. Bonds3

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

(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61136834) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61136834
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O3S/c1-7-10(11(20-3)15-8(2)14-7)12(17)16-6-4-5-9(16)13(18)19/h9H,4-6H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyKPMJUZMJLPHSQS-VIFPVBQESA-N
XLogP1.50
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 61136834) is (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is CSc1nc(C)nc(C)c1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KPMJUZMJLPHSQS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-10(11(20-3)15-8(2)14-7)12(17)16-6-4-5-9(16)13(18)19/h9H,4-6H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).