5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid

C19H12F3N3O6 — CID 135434341

IUPAC5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O6/c20-19(21,22)31-12-6-2-4-10(8-12)16(27)23-11-5-1-3-9(7-11)15-24-13(18(29)30)14(26)17(28)25-15/h1-8,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKeyQAGYZSJGYFJMLQ-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.99
Rot. Bonds5

About 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434341) has the molecular formula C19H12F3N3O6 and a molecular weight of 435.31 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434341
Molecular FormulaC19H12F3N3O6
Molecular Weight435.31 g/mol
Exact Mass435.07
IUPAC Name5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H12F3N3O6/c20-19(21,22)31-12-6-2-4-10(8-12)16(27)23-11-5-1-3-9(7-11)15-24-13(18(29)30)14(26)17(28)25-15/h1-8,26H,(H,23,27)(H,29,30)(H,24,25,28)
InChIKeyQAGYZSJGYFJMLQ-UHFFFAOYSA-N
XLogP2.99
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid (CID 135434341) is 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is QAGYZSJGYFJMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O6/c20-19(21,22)31-12-6-2-4-10(8-12)16(27)23-11-5-1-3-9(7-11)15-24-13(18(29)30)14(26)17(28)25-15/h1-8,26H,(H,23,27)(H,29,30)(H,24,25,28).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 435.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).