2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid

C15H12N2O6 — CID 123290631

IUPAC2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(Cc1ccc(-c2ncccn2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H12N2O6/c18-12(19)15(13(20)21,14(22)23)8-9-2-4-10(5-3-9)11-16-6-1-7-17-11/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDCVNESVHIAZINV-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.93
Rot. Bonds6

About 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid

2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid (PubChem CID 123290631) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid
PubChem CID123290631
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(Cc1ccc(-c2ncccn2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H12N2O6/c18-12(19)15(13(20)21,14(22)23)8-9-2-4-10(5-3-9)11-16-6-1-7-17-11/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDCVNESVHIAZINV-UHFFFAOYSA-N
XLogP0.93
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid (CID 123290631) is 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid is O=C(O)C(Cc1ccc(-c2ncccn2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The InChIKey is DCVNESVHIAZINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-12(19)15(13(20)21,14(22)23)8-9-2-4-10(5-3-9)11-16-6-1-7-17-11/h1-7H,8H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid?
2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid has a molecular weight of 316.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 123290631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).