6-(difluoromethyl)pyrimidine-4-carboxylic acid

C6H4F2N2O2 — CID 121206417

IUPAC6-(difluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)ncn1
InChIInChI=1S/C6H4F2N2O2/c7-5(8)3-1-4(6(11)12)10-2-9-3/h1-2,5H,(H,11,12)
InChIKeyXPDKKYRVGVTLKM-UHFFFAOYSA-N
MW174.11 g/mol
LogP1.11
Rot. Bonds2

About 6-(difluoromethyl)pyrimidine-4-carboxylic acid

6-(difluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 121206417) has the molecular formula C6H4F2N2O2 and a molecular weight of 174.11 g/mol. Its IUPAC name is 6-(difluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID121206417
Molecular FormulaC6H4F2N2O2
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name6-(difluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)ncn1
InChIInChI=1S/C6H4F2N2O2/c7-5(8)3-1-4(6(11)12)10-2-9-3/h1-2,5H,(H,11,12)
InChIKeyXPDKKYRVGVTLKM-UHFFFAOYSA-N
XLogP1.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)pyrimidine-4-carboxylic acid (CID 121206417) is 6-(difluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(C(F)F)ncn1.
What is the InChIKey of 6-(difluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is XPDKKYRVGVTLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O2/c7-5(8)3-1-4(6(11)12)10-2-9-3/h1-2,5H,(H,11,12).
What are the key properties of 6-(difluoromethyl)pyrimidine-4-carboxylic acid?
6-(difluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 174.11 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 121206417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).