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

C12H8N4O2 — CID 71299225

IUPAC2-(4-cyanoanilino)pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc(Nc2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16)
InChIKeyLTAPRASFDZZNLW-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.79
Rot. Bonds3

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

2-(4-cyanoanilino)pyrimidine-4-carboxylic acid (PubChem CID 71299225) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)pyrimidine-4-carboxylic acid
PubChem CID71299225
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name2-(4-cyanoanilino)pyrimidine-4-carboxylic acid
SMILESN#Cc1ccc(Nc2nccc(C(=O)O)n2)cc1
InChIInChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16)
InChIKeyLTAPRASFDZZNLW-UHFFFAOYSA-N
XLogP1.79
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid (CID 71299225) is 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid is N#Cc1ccc(Nc2nccc(C(=O)O)n2)cc1.
What is the InChIKey of 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid?
The InChIKey is LTAPRASFDZZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c13-7-8-1-3-9(4-2-8)15-12-14-6-5-10(16-12)11(17)18/h1-6H,(H,17,18)(H,14,15,16).
What are the key properties of 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid?
2-(4-cyanoanilino)pyrimidine-4-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71299225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).