ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

C27H28F3N4O5+ — CID 131709316

IUPACethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C(C)C)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C27H28F3N4O5/c1-6-39-24(36)19-14-32(18-10-11-21-22(12-18)34(15(2)3)25(37)31(21)5)26(38)33(23(19)35)13-17-8-7-9-20(16(17)4)27(28,29)30/h7-12,14-15,19H,6,13H2,1-5H3/q+1
InChIKeyGDKJEKAYYDMXRQ-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.30
Rot. Bonds6

About ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (PubChem CID 131709316) has the molecular formula C27H28F3N4O5+ and a molecular weight of 545.54 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
PubChem CID131709316
Molecular FormulaC27H28F3N4O5+
Molecular Weight545.54 g/mol
Exact Mass545.20
IUPAC Nameethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C(C)C)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C27H28F3N4O5/c1-6-39-24(36)19-14-32(18-10-11-21-22(12-18)34(15(2)3)25(37)31(21)5)26(38)33(23(19)35)13-17-8-7-9-20(16(17)4)27(28,29)30/h7-12,14-15,19H,6,13H2,1-5H3/q+1
InChIKeyGDKJEKAYYDMXRQ-UHFFFAOYSA-N
XLogP4.30
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (CID 131709316) is ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is CCOC(=O)C1C=[N+](c2ccc3c(c2)n(C(C)C)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The InChIKey is GDKJEKAYYDMXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N4O5/c1-6-39-24(36)19-14-32(18-10-11-21-22(12-18)34(15(2)3)25(37)31(21)5)26(38)33(23(19)35)13-17-8-7-9-20(16(17)4)27(28,29)30/h7-12,14-15,19H,6,13H2,1-5H3/q+1.
What are the key properties of ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 131709316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).