2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid

C9H9N3O5 — CID 70820626

IUPAC2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)CCNC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C9H9N3O5/c13-6(14)2-4-11-8(15)7-10-3-1-5(12-7)9(16)17/h1,3H,2,4H2,(H,11,15)(H,13,14)(H,16,17)
InChIKeyMCNWYVUGKBJYAQ-UHFFFAOYSA-N
MW239.19 g/mol
LogP-0.62
Rot. Bonds5

About 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid

2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid (PubChem CID 70820626) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid
PubChem CID70820626
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Name2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)CCNC(=O)c1nccc(C(=O)O)n1
InChIInChI=1S/C9H9N3O5/c13-6(14)2-4-11-8(15)7-10-3-1-5(12-7)9(16)17/h1,3H,2,4H2,(H,11,15)(H,13,14)(H,16,17)
InChIKeyMCNWYVUGKBJYAQ-UHFFFAOYSA-N
XLogP-0.62
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid (CID 70820626) is 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid is O=C(O)CCNC(=O)c1nccc(C(=O)O)n1.
What is the InChIKey of 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid?
The InChIKey is MCNWYVUGKBJYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c13-6(14)2-4-11-8(15)7-10-3-1-5(12-7)9(16)17/h1,3H,2,4H2,(H,11,15)(H,13,14)(H,16,17).
What are the key properties of 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid?
2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylcarbamoyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 70820626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).