2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17F3N2O4 — CID 2855637

IUPAC2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2cccc(Oc3ccccc3)c2)NC(=O)N1
InChIInChI=1S/C20H17F3N2O4/c1-12-16(18(26)28-11-20(21,22)23)17(25-19(27)24-12)13-6-5-9-15(10-13)29-14-7-3-2-4-8-14/h2-10,17H,11H2,1H3,(H2,24,25,27)
InChIKeyHTVCLYYERRHCFC-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.21
Rot. Bonds5

About 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855637) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855637
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2cccc(Oc3ccccc3)c2)NC(=O)N1
InChIInChI=1S/C20H17F3N2O4/c1-12-16(18(26)28-11-20(21,22)23)17(25-19(27)24-12)13-6-5-9-15(10-13)29-14-7-3-2-4-8-14/h2-10,17H,11H2,1H3,(H2,24,25,27)
InChIKeyHTVCLYYERRHCFC-UHFFFAOYSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Cyclohexylmethyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854758
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
4-Methoxybenzyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855521
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Cyclohexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836905
Benzyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2855847
Ethyl 1,2,3,4-tetrahydro-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 2863237
Ethyl 4-(2-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2864928
Ethyl 4-(3-hydroxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2882953
5-acetyl-4-(3-ethoxy-4-propoxyphenyl)-6-phenyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2981472
Cyclooctyl 4-(3-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2854424

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855637) is 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(F)(F)F)C(c2cccc(Oc3ccccc3)c2)NC(=O)N1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HTVCLYYERRHCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-12-16(18(26)28-11-20(21,22)23)17(25-19(27)24-12)13-6-5-9-15(10-13)29-14-7-3-2-4-8-14/h2-10,17H,11H2,1H3,(H2,24,25,27).
What are the key properties of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).