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

C27H26F3N4O5+ — CID 131709317

IUPACethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-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(C2CC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C27H26F3N4O5/c1-4-39-24(36)19-14-32(18-10-11-21-22(12-18)34(17-8-9-17)25(37)31(21)3)26(38)33(23(19)35)13-16-6-5-7-20(15(16)2)27(28,29)30/h5-7,10-12,14,17,19H,4,8-9,13H2,1-3H3/q+1
InChIKeyIDPXKPBWAAQIJE-UHFFFAOYSA-N
MW543.52 g/mol
LogP4.06
Rot. Bonds6

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

ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (PubChem CID 131709317) has the molecular formula C27H26F3N4O5+ and a molecular weight of 543.52 g/mol. Its IUPAC name is ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
PubChem CID131709317
Molecular FormulaC27H26F3N4O5+
Molecular Weight543.52 g/mol
Exact Mass543.18
IUPAC Nameethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-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(C2CC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C27H26F3N4O5/c1-4-39-24(36)19-14-32(18-10-11-21-22(12-18)34(17-8-9-17)25(37)31(21)3)26(38)33(23(19)35)13-16-6-5-7-20(15(16)2)27(28,29)30/h5-7,10-12,14,17,19H,4,8-9,13H2,1-3H3/q+1
InChIKeyIDPXKPBWAAQIJE-UHFFFAOYSA-N
XLogP4.06
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 54.06
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-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (CID 131709317) is ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-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-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-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(C2CC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The InChIKey is IDPXKPBWAAQIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N4O5/c1-4-39-24(36)19-14-32(18-10-11-21-22(12-18)34(17-8-9-17)25(37)31(21)3)26(38)33(23(19)35)13-16-6-5-7-20(15(16)2)27(28,29)30/h5-7,10-12,14,17,19H,4,8-9,13H2,1-3H3/q+1.
What are the key properties of ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 131709317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).