5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid

C19H13F3N4O5 — CID 135434346

IUPAC5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)11-6-1-2-7-12(11)24-18(31)23-10-5-3-4-9(8-10)15-25-13(17(29)30)14(27)16(28)26-15/h1-8,27H,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKeyFJZOCEXAWXXBOC-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.50
Rot. Bonds4

About 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid

5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434346) has the molecular formula C19H13F3N4O5 and a molecular weight of 434.33 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434346
Molecular FormulaC19H13F3N4O5
Molecular Weight434.33 g/mol
Exact Mass434.08
IUPAC Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)11-6-1-2-7-12(11)24-18(31)23-10-5-3-4-9(8-10)15-25-13(17(29)30)14(27)16(28)26-15/h1-8,27H,(H,29,30)(H2,23,24,31)(H,25,26,28)
InChIKeyFJZOCEXAWXXBOC-UHFFFAOYSA-N
XLogP3.50
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434305
2-[3-[(2-chlorophenyl)methylcarbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434290
2-[3-[(4-fluoro-3-nitrophenyl)carbamoylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434331
5-hydroxy-6-oxo-2-[2-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434189
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid;methyl 2-(3-aminophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate;methyl 2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 158003989
1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274
5-hydroxy-1-methyl-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]pyrimidine-4-carboxylic acid
CID 68882385
1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71062758
5-hydroxy-6-oxo-2-[4-[[2-(trifluoromethyl)phenyl]methoxycarbonylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434676
1-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43991972
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (CID 135434346) is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is FJZOCEXAWXXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5/c20-19(21,22)11-6-1-2-7-12(11)24-18(31)23-10-5-3-4-9(8-10)15-25-13(17(29)30)14(27)16(28)26-15/h1-8,27H,(H,29,30)(H2,23,24,31)(H,25,26,28).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 434.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).