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

C27H26F3N4O5+ — CID 131709515

IUPACethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C2CCCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H26F3N4O5/c1-4-39-24(36)18-14-33(15-11-12-21-22(13-15)32(3)25(37)31(21)2)26(38)34(23(18)35)20-10-6-7-16-17(20)8-5-9-19(16)27(28,29)30/h5,8-9,11-14,18,20H,4,6-7,10H2,1-3H3/q+1
InChIKeySRBVMHZGWDZNIC-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.83
Rot. Bonds4

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

ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate (PubChem CID 131709515) has the molecular formula C27H26F3N4O5+ and a molecular weight of 543.52 g/mol. Its IUPAC name is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate
PubChem CID131709515
Molecular FormulaC27H26F3N4O5+
Molecular Weight543.52 g/mol
Exact Mass543.18
IUPAC Nameethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C2CCCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H26F3N4O5/c1-4-39-24(36)18-14-33(15-11-12-21-22(13-15)32(3)25(37)31(21)2)26(38)34(23(18)35)20-10-6-7-16-17(20)8-5-9-19(16)27(28,29)30/h5,8-9,11-14,18,20H,4,6-7,10H2,1-3H3/q+1
InChIKeySRBVMHZGWDZNIC-UHFFFAOYSA-N
XLogP3.83
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.83
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'}

Analyze ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[1-methyl-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
CID 131709365
ethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 118091969
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid
CID 123592143
methyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
CID 90017213
ethyl 1-[3-chloro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
CID 138752994
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-hydroxy-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboximidamide
CID 118070256
1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123469100
methyl 1-(3-ethenyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidine-5-carboxylate
CID 163435822
1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid
CID 163913419
1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123505662
3-[(3-chloro-4-methylthiophen-2-yl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
CID 131709474
ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 17324682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate (CID 131709515) is ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate is CCOC(=O)C1C=[N+](c2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C2CCCc3c2cccc3C(F)(F)F)C1=O.
What is the InChIKey of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate?
The InChIKey is SRBVMHZGWDZNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N4O5/c1-4-39-24(36)18-14-33(15-11-12-21-22(13-15)32(3)25(37)31(21)2)26(38)34(23(18)35)20-10-6-7-16-17(20)8-5-9-19(16)27(28,29)30/h5,8-9,11-14,18,20H,4,6-7,10H2,1-3H3/q+1.
What are the key properties of ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate?
ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 131709515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).