4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

C16H16FN3O3 — CID 75538627

IUPAC4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2)nc1COc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-11-3-5-12(6-4-11)23-10-14-13(15(21)22)9-18-16(19-14)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,21,22)
InChIKeyXQYCOMYIQUSONS-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.49
Rot. Bonds5

About 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 75538627) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID75538627
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2)nc1COc1ccc(F)cc1
InChIInChI=1S/C16H16FN3O3/c17-11-3-5-12(6-4-11)23-10-14-13(15(21)22)9-18-16(19-14)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,21,22)
InChIKeyXQYCOMYIQUSONS-UHFFFAOYSA-N
XLogP2.49
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 75538627) is 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2)nc1COc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is XQYCOMYIQUSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-11-3-5-12(6-4-11)23-10-14-13(15(21)22)9-18-16(19-14)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2,(H,21,22).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 75538627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).