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

C20H15F3N4O6 — CID 135434330

IUPAC5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1OC(F)(F)F)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C20H15F3N4O6/c21-20(22,23)33-13-7-2-1-4-11(13)9-24-19(32)25-12-6-3-5-10(8-12)16-26-14(18(30)31)15(28)17(29)27-16/h1-8,28H,9H2,(H,30,31)(H2,24,25,32)(H,26,27,29)
InChIKeyZZJQEWIAAQPFMX-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.06
Rot. Bonds6

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

5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434330) has the molecular formula C20H15F3N4O6 and a molecular weight of 464.36 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434330
Molecular FormulaC20H15F3N4O6
Molecular Weight464.36 g/mol
Exact Mass464.09
IUPAC Name5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(NCc1ccccc1OC(F)(F)F)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C20H15F3N4O6/c21-20(22,23)33-13-7-2-1-4-11(13)9-24-19(32)25-12-6-3-5-10(8-12)16-26-14(18(30)31)15(28)17(29)27-16/h1-8,28H,9H2,(H,30,31)(H2,24,25,32)(H,26,27,29)
InChIKeyZZJQEWIAAQPFMX-UHFFFAOYSA-N
XLogP3.06
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (CID 135434330) is 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is O=C(NCc1ccccc1OC(F)(F)F)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is ZZJQEWIAAQPFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O6/c21-20(22,23)33-13-7-2-1-4-11(13)9-24-19(32)25-12-6-3-5-10(8-12)16-26-14(18(30)31)15(28)17(29)27-16/h1-8,28H,9H2,(H,30,31)(H2,24,25,32)(H,26,27,29).
What are the key properties of 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 464.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).