4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid

C9H7F5N2O2 — CID 58542553

IUPAC4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(F)(F)C(F)(F)F)nc(C)c1C(=O)O
InChIInChI=1S/C9H7F5N2O2/c1-3-5(6(17)18)4(2)16-7(15-3)8(10,11)9(12,13)14/h1-2H3,(H,17,18)
InChIKeyMUUSRIKUXCFVBH-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.45
Rot. Bonds2

About 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid

4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid (PubChem CID 58542553) has the molecular formula C9H7F5N2O2 and a molecular weight of 270.16 g/mol. Its IUPAC name is 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
PubChem CID58542553
Molecular FormulaC9H7F5N2O2
Molecular Weight270.16 g/mol
Exact Mass270.04
IUPAC Name4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(C(F)(F)C(F)(F)F)nc(C)c1C(=O)O
InChIInChI=1S/C9H7F5N2O2/c1-3-5(6(17)18)4(2)16-7(15-3)8(10,11)9(12,13)14/h1-2H3,(H,17,18)
InChIKeyMUUSRIKUXCFVBH-UHFFFAOYSA-N
XLogP2.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid (CID 58542553) is 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid is Cc1nc(C(F)(F)C(F)(F)F)nc(C)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The InChIKey is MUUSRIKUXCFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N2O2/c1-3-5(6(17)18)4(2)16-7(15-3)8(10,11)9(12,13)14/h1-2H3,(H,17,18).
What are the key properties of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid has a molecular weight of 270.16 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58542553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).