methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate

C13H9F3N2O5 — CID 136882814

IUPACmethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H9F3N2O5/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)23-13(14,15)16/h2-5,19H,1H3,(H,17,18,20)
InChIKeyVAZCKTGEZOHTMV-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.83
Rot. Bonds3

About methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate

methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate (PubChem CID 136882814) has the molecular formula C13H9F3N2O5 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate
PubChem CID136882814
Molecular FormulaC13H9F3N2O5
Molecular Weight330.22 g/mol
Exact Mass330.05
IUPAC Namemethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H9F3N2O5/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)23-13(14,15)16/h2-5,19H,1H3,(H,17,18,20)
InChIKeyVAZCKTGEZOHTMV-UHFFFAOYSA-N
XLogP1.83
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate (CID 136882814) is methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate?
The InChIKey is VAZCKTGEZOHTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O5/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)23-13(14,15)16/h2-5,19H,1H3,(H,17,18,20).
What are the key properties of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate has a molecular weight of 330.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).