2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H9FN2O4 — CID 82168297

IUPAC2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H9FN2O4/c13-7-1-3-8(4-2-7)19-6-10-14-5-9(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyXUFHEINOXQNASL-UHFFFAOYSA-N
MW264.21 g/mol
LogP1.19
Rot. Bonds4

About 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 82168297) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID82168297
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H9FN2O4/c13-7-1-3-8(4-2-7)19-6-10-14-5-9(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyXUFHEINOXQNASL-UHFFFAOYSA-N
XLogP1.19
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carboxylic acid
CID 103476106
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
CID 70748741
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(2-oxopiperidin-3-yl)-1H-pyrimidine-5-carboxamide
CID 70753750
2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 97136842
5-hydroxy-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 71185914
5-[(4-fluorophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217458
5-[(4-fluorophenoxy)methyl]-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117217993
2-(2-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 83699172
2-(methylsulfonylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62473467
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 82168297) is 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is O=C(O)c1cnc(COc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XUFHEINOXQNASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4/c13-7-1-3-8(4-2-7)19-6-10-14-5-9(12(17)18)11(16)15-10/h1-5H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 264.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82168297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).