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

C13H9F3N2O3 — CID 135837530

IUPACmethyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)8-9(13(14,15)16)17-10(18-11(8)19)7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19)
InChIKeyQONCRIGPOHTMGQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.24
Rot. Bonds2

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

methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (PubChem CID 135837530) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
PubChem CID135837530
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Namemethyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)8-9(13(14,15)16)17-10(18-11(8)19)7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19)
InChIKeyQONCRIGPOHTMGQ-UHFFFAOYSA-N
XLogP2.24
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
CID 657593
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741891
2-(P-Tolyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 136219324
6-(Methoxymethyl)-2-phenyl-4-pyrimidinol
CID 135472891
6-(Methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-ol
CID 135418995
Ethyl 5-fluoro-1,6-dihydro-6-oxo-2-phenyl-4-pyrimidinecarboxylate
CID 135744231
Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2774916
ethyl 2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535796
ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
CID 12535812
Ethyl 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
5-ethyl-2-(4-(trifluoromethyl)phenyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53321350
Ethyl 4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinecarboxylate
CID 13016357

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate (CID 135837530) is methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is COC(=O)c1c(C(F)(F)F)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is QONCRIGPOHTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-21-12(20)8-9(13(14,15)16)17-10(18-11(8)19)7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19).
What are the key properties of methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate?
methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 298.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135837530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).