methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate

C25H19F3N2O3 — CID 123864217

IUPACmethyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3/c1-33-23(31)18-13-12-17(14-19(18)25(26,27)28)22-20(15-8-4-2-5-9-15)21(29-24(32)30-22)16-10-6-3-7-11-16/h2-14,20,22H,1H3,(H,30,32)
InChIKeyVYQZWPZBHDYFFX-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.53
Rot. Bonds4

About methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate

methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate (PubChem CID 123864217) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate
PubChem CID123864217
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Namemethyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3/c1-33-23(31)18-13-12-17(14-19(18)25(26,27)28)22-20(15-8-4-2-5-9-15)21(29-24(32)30-22)16-10-6-3-7-11-16/h2-14,20,22H,1H3,(H,30,32)
InChIKeyVYQZWPZBHDYFFX-UHFFFAOYSA-N
XLogP5.53
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate (CID 123864217) is methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(C2NC(=O)N=C(c3ccccc3)C2c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is VYQZWPZBHDYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-33-23(31)18-13-12-17(14-19(18)25(26,27)28)22-20(15-8-4-2-5-9-15)21(29-24(32)30-22)16-10-6-3-7-11-16/h2-14,20,22H,1H3,(H,30,32).
What are the key properties of methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate?
methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 452.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-oxo-4,5-diphenyl-5,6-dihydro-1H-pyrimidin-6-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 123864217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).