[3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C29H23F3N4O5 — CID 91558062

About [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

[3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91558062) has the molecular formula C29H23F3N4O5 and a molecular weight of 564.52 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 91558062
• Molecular Formula: C29H23F3N4O5
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.16
• IUPAC Name: [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: O=C1N=C(CCc2ccc3c(c2)OCO3)C(C(=O)OCc2cccc(C(F)(F)F)c2)C(c2ccc3nc[nH]c3c2)N1
• InChI: InChI=1S/C29H23F3N4O5/c30-29(31,32)19-3-1-2-17(10-19)13-39-27(37)25-21(7-4-16-5-9-23-24(11-16)41-15-40-23)35-28(38)36-26(25)18-6-8-20-22(12-18)34-14-33-20/h1-3,5-6,8-12,14,25-26H,4,7,13,15H2,(H,33,34)(H,36,38)
• InChIKey: JRMNTMOCFAKQIL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 114.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91558062) is [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is O=C1N=C(CCc2ccc3c(c2)OCO3)C(C(=O)OCc2cccc(C(F)(F)F)c2)C(c2ccc3nc[nH]c3c2)N1.

What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is JRMNTMOCFAKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O5/c30-29(31,32)19-3-1-2-17(10-19)13-39-27(37)25-21(7-4-16-5-9-23-24(11-16)41-15-40-23)35-28(38)36-26(25)18-6-8-20-22(12-18)34-14-33-20/h1-3,5-6,8-12,14,25-26H,4,7,13,15H2,(H,33,34)(H,36,38).

What are the key properties of [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?

[3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 564.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)phenyl]methyl 6-(3H-benzimidazol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91558062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).