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

C13H9F3N2O4 — CID 135425165

IUPACmethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)13(14,15)16/h2-5,19H,1H3,(H,17,18,20)
InChIKeyMCPABUTVPMBGBF-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.95
Rot. Bonds2

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

methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate (PubChem CID 135425165) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
PubChem CID135425165
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Namemethyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1O
InChIInChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)13(14,15)16/h2-5,19H,1H3,(H,17,18,20)
InChIKeyMCPABUTVPMBGBF-UHFFFAOYSA-N
XLogP1.95
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-4-carboxylate
CID 136882814
methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
CID 59059116
5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
CID 159744997
methyl 2-(3-formylthiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135723517
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135966488
methyl 5-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 54540338
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1H-pyridine-4-carboxylate
CID 133092068
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
CID 69111578
methyl 4-amino-5-fluoro-3-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 71175262

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate (CID 135425165) is methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1O.
What is the InChIKey of methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate?
The InChIKey is MCPABUTVPMBGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18-10(17-8)6-2-4-7(5-3-6)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-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate?
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate has a molecular weight of 314.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135425165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).