2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C19H12FN3O4 — CID 155565368

IUPAC2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H12FN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyTWLKDTFFYVTVGI-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.72
Rot. Bonds5

About 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 155565368) has the molecular formula C19H12FN3O4 and a molecular weight of 365.32 g/mol. Its IUPAC name is 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID155565368
Molecular FormulaC19H12FN3O4
Molecular Weight365.32 g/mol
Exact Mass365.08
IUPAC Name2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESN#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H12FN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24)
InChIKeyTWLKDTFFYVTVGI-UHFFFAOYSA-N
XLogP2.72
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 155565368) is 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is TWLKDTFFYVTVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O4/c20-14-4-1-11(2-5-14)10-27-16-6-3-12(7-13(16)8-21)17-22-9-15(19(25)26)18(24)23-17/h1-7,9H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 365.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155565368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).