6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid

C11H6F2N2O2 — CID 117000642

IUPAC6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C11H6F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
InChIKeyCYXASDNHBCSTCJ-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.12
Rot. Bonds2

About 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid

6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid (PubChem CID 117000642) has the molecular formula C11H6F2N2O2 and a molecular weight of 236.18 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
PubChem CID117000642
Molecular FormulaC11H6F2N2O2
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C11H6F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17)
InChIKeyCYXASDNHBCSTCJ-UHFFFAOYSA-N
XLogP2.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid (CID 117000642) is 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2cc(F)cc(F)c2)ncn1.
What is the InChIKey of 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid?
The InChIKey is CYXASDNHBCSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O2/c12-7-1-6(2-8(13)3-7)9-4-10(11(16)17)15-5-14-9/h1-5H,(H,16,17).
What are the key properties of 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid?
6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 117000642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).