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

C18H12ClFN2O5 — CID 135434301

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3ccc(F)cc3Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-7-11(20)5-4-10(13)8-27-12-3-1-2-9(6-12)16-21-14(18(25)26)15(23)17(24)22-16/h1-7,23H,8H2,(H,25,26)(H,21,22,24)
InChIKeyHDHASBIDNXCJBW-UHFFFAOYSA-N
MW390.75 g/mol
LogP3.21
Rot. Bonds5

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

2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434301) has the molecular formula C18H12ClFN2O5 and a molecular weight of 390.75 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434301
Molecular FormulaC18H12ClFN2O5
Molecular Weight390.75 g/mol
Exact Mass390.04
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(OCc3ccc(F)cc3Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C18H12ClFN2O5/c19-13-7-11(20)5-4-10(13)8-27-12-3-1-2-9(6-12)16-21-14(18(25)26)15(23)17(24)22-16/h1-7,23H,8H2,(H,25,26)(H,21,22,24)
InChIKeyHDHASBIDNXCJBW-UHFFFAOYSA-N
XLogP3.21
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Benzyloxyphenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434352
5,6-Dihydroxy-2-[2-(phenoxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 135434251
2-{3-[(2-Fluoro-3-methylphenyl)methoxy]phenyl}-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434321
5,6-Dihydroxy-2-(3-{[2-(trifluoromethyl)phenyl]methoxy}phenyl)pyrimidine-4-carboxylic acid
CID 135434325
2-{3-[(2,6-Dichlorophenyl)methoxy]phenyl}-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434326
2-{3-[(3-Chlorophenyl)methoxy]phenyl}-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434349
2-[3-(3-Cyanopropoxy)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434351
5,6-Dihydroxy-2-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrimidine-4-carboxylic acid
CID 135434356
5,6-Dihydroxy-2-(3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 135434362
2-{3-[(4-Chlorophenyl)methoxy]phenyl}-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434365
2-[3-[(5-Chloro-2-thienyl)methoxy]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135434367
5,6-Dihydroxy-2-[3-(o-tolylmethoxy)phenyl]pyrimidine-4-carboxylic acid
CID 135434369

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434301) is 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(-c2cccc(OCc3ccc(F)cc3Cl)c2)[nH]c(=O)c1O.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is HDHASBIDNXCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O5/c19-13-7-11(20)5-4-10(13)8-27-12-3-1-2-9(6-12)16-21-14(18(25)26)15(23)17(24)22-16/h1-7,23H,8H2,(H,25,26)(H,21,22,24).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 390.75 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).