4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid

C12H9FN2O2 — CID 156842541

IUPAC4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid
SMILES[2H]C([2H])([2H])c1cnc(C(=O)O)nc1-c1ccccc1F
InChIInChI=1S/C12H9FN2O2/c1-7-6-14-11(12(16)17)15-10(7)8-4-2-3-5-9(8)13/h2-6H,1H3,(H,16,17)/i1D3
InChIKeyRUJXGPOCXVWKLQ-FIBGUPNXSA-N
MW235.23 g/mol
LogP2.29
Rot. Bonds3

About 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid

4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid (PubChem CID 156842541) has the molecular formula C12H9FN2O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid
PubChem CID156842541
Molecular FormulaC12H9FN2O2
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid
SMILES[2H]C([2H])([2H])c1cnc(C(=O)O)nc1-c1ccccc1F
InChIInChI=1S/C12H9FN2O2/c1-7-6-14-11(12(16)17)15-10(7)8-4-2-3-5-9(8)13/h2-6H,1H3,(H,16,17)/i1D3
InChIKeyRUJXGPOCXVWKLQ-FIBGUPNXSA-N
XLogP2.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid (CID 156842541) is 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid is [2H]C([2H])([2H])c1cnc(C(=O)O)nc1-c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid?
The InChIKey is RUJXGPOCXVWKLQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-7-6-14-11(12(16)17)15-10(7)8-4-2-3-5-9(8)13/h2-6H,1H3,(H,16,17)/i1D3.
What are the key properties of 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid?
4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid has a molecular weight of 235.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 156842541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).