3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

C12H15N3O4S — CID 43359556

IUPAC3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(7(2)14-12(19)13-6)3-10(16)15-5-20-4-9(15)11(17)18/h9H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)
InChIKeyYOHAJTOKQPHXDT-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.08
Rot. Bonds3

About 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359556) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359556
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(7(2)14-12(19)13-6)3-10(16)15-5-20-4-9(15)11(17)18/h9H,3-5H2,1-2H3,(H,17,18)(H,13,14,19)
InChIKeyYOHAJTOKQPHXDT-UHFFFAOYSA-N
XLogP-0.08
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 ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
5-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102784992
5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 9406447
4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-2-one
CID 60692290
5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 116635867
4,6-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-2-one
CID 60675896
5-[2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 106837071
ethyl 2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetate
CID 7063845
5-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102958620
5-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 114680293
(4R)-3-[2-(3-methylphenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 53211524

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359556) is 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YOHAJTOKQPHXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-8(7(2)14-12(19)13-6)3-10(16)15-5-20-4-9(15)11(17)18/h9H,3-5H2,1-2H3,(H,17,18)(H,13,14,19).
What are the key properties of 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).