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

C19H13F3N4O6 — CID 135434313

IUPAC5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C19H13F3N4O6/c20-19(21,22)32-12-6-4-10(5-7-12)23-18(31)24-11-3-1-2-9(8-11)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)
InChIKeyBMILYVOVPVVAGG-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.38
Rot. Bonds5

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

5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434313) has the molecular formula C19H13F3N4O6 and a molecular weight of 450.33 g/mol. Its IUPAC name is 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID135434313
Molecular FormulaC19H13F3N4O6
Molecular Weight450.33 g/mol
Exact Mass450.08
IUPAC Name5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIInChI=1S/C19H13F3N4O6/c20-19(21,22)32-12-6-4-10(5-7-12)23-18(31)24-11-3-1-2-9(8-11)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)
InChIKeyBMILYVOVPVVAGG-UHFFFAOYSA-N
XLogP3.38
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.38
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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid (CID 135434313) is 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1.
What is the InChIKey of 5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is BMILYVOVPVVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O6/c20-19(21,22)32-12-6-4-10(5-7-12)23-18(31)24-11-3-1-2-9(8-11)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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-6-oxo-2-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 450.33 g/mol, XLogP of 3.38, 5 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-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).