5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

C10H12F2N2O3 — CID 82004733

IUPAC5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCC(F)F)c(C(=O)O)n1
InChIInChI=1S/C10H12F2N2O3/c1-5(2)9-13-3-6(17-4-7(11)12)8(14-9)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16)
InChIKeyDQAIKPGDOMPSTE-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.94
Rot. Bonds5

About 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 82004733) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID82004733
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(OCC(F)F)c(C(=O)O)n1
InChIInChI=1S/C10H12F2N2O3/c1-5(2)9-13-3-6(17-4-7(11)12)8(14-9)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16)
InChIKeyDQAIKPGDOMPSTE-UHFFFAOYSA-N
XLogP1.94
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 82004733) is 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(OCC(F)F)c(C(=O)O)n1.
What is the InChIKey of 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is DQAIKPGDOMPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-5(2)9-13-3-6(17-4-7(11)12)8(14-9)10(15)16/h3,5,7H,4H2,1-2H3,(H,15,16).
What are the key properties of 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 82004733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).