(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid

C10H13N3O2S — CID 131913501

IUPAC(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccnc(S[C@H]2CN[C@H](C(=O)O)C2)n1
InChIInChI=1S/C10H13N3O2S/c1-6-2-3-11-10(13-6)16-7-4-8(9(14)15)12-5-7/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyUOWLGNWUFBRJQI-SFYZADRCSA-N
MW239.30 g/mol
LogP0.69
Rot. Bonds3

About (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 131913501) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID131913501
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
SMILESCc1ccnc(S[C@H]2CN[C@H](C(=O)O)C2)n1
InChIInChI=1S/C10H13N3O2S/c1-6-2-3-11-10(13-6)16-7-4-8(9(14)15)12-5-7/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyUOWLGNWUFBRJQI-SFYZADRCSA-N
XLogP0.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 13419864
4-methyl-2-[(3R)-piperidin-3-yl]sulfanylpyrimidine
CID 94388352
4-methyl-2-piperidin-3-ylsulfanylpyrimidine
CID 62268752
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71751645
3-(4-methylpyrimidin-2-yl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314466
tert-butyl (3S)-3-(4-methylpyrimidin-2-yl)sulfanylpiperidine-1-carboxylate
CID 97031833
[3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propylamino)cyclopentyl]methanol
CID 79647604
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one
CID 54368022
2-methyl-2-(4-methylpyrimidin-2-yl)sulfanylbutanoic acid
CID 115000344
ethyl 2-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylacetate
CID 79357158

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid (CID 131913501) is (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid is Cc1ccnc(S[C@H]2CN[C@H](C(=O)O)C2)n1.
What is the InChIKey of (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is UOWLGNWUFBRJQI-SFYZADRCSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6-2-3-11-10(13-6)16-7-4-8(9(14)15)12-5-7/h2-3,7-8,12H,4-5H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131913501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).