4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid

C13H9FN2O4 — CID 102973709

IUPAC4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=Cc1cc(F)cc(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C13H9FN2O4/c14-9-1-8(5-17)2-10(3-9)20-6-12-11(13(18)19)4-15-7-16-12/h1-5,7H,6H2,(H,18,19)
InChIKeyYWKWWIUNFVLZOI-UHFFFAOYSA-N
MW276.22 g/mol
LogP1.71
Rot. Bonds5

About 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973709) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973709
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=Cc1cc(F)cc(OCc2ncncc2C(=O)O)c1
InChIInChI=1S/C13H9FN2O4/c14-9-1-8(5-17)2-10(3-9)20-6-12-11(13(18)19)4-15-7-16-12/h1-5,7H,6H2,(H,18,19)
InChIKeyYWKWWIUNFVLZOI-UHFFFAOYSA-N
XLogP1.71
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973709) is 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid is O=Cc1cc(F)cc(OCc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is YWKWWIUNFVLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c14-9-1-8(5-17)2-10(3-9)20-6-12-11(13(18)19)4-15-7-16-12/h1-5,7H,6H2,(H,18,19).
What are the key properties of 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 276.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).