2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H16N4O3S — CID 63780826

IUPAC2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nccc(CNC(=O)N2C(C)SCC2C(=O)O)n1
InChIInChI=1S/C12H16N4O3S/c1-7-13-4-3-9(15-7)5-14-12(19)16-8(2)20-6-10(16)11(17)18/h3-4,8,10H,5-6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNWRMGXAOTOPIPE-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds3

About 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780826) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780826
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nccc(CNC(=O)N2C(C)SCC2C(=O)O)n1
InChIInChI=1S/C12H16N4O3S/c1-7-13-4-3-9(15-7)5-14-12(19)16-8(2)20-6-10(16)11(17)18/h3-4,8,10H,5-6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNWRMGXAOTOPIPE-UHFFFAOYSA-N
XLogP0.84
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63780826) is 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is Cc1nccc(CNC(=O)N2C(C)SCC2C(=O)O)n1.
What is the InChIKey of 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NWRMGXAOTOPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-7-13-4-3-9(15-7)5-14-12(19)16-8(2)20-6-10(16)11(17)18/h3-4,8,10H,5-6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylpyrimidin-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).