ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C23H18ClF3N4O4 — CID 90023237

IUPACethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3ncn(C)c3c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C23H18ClF3N4O4/c1-3-35-21(33)15-11-30(14-7-8-17-18(9-14)29(2)12-28-17)22(34)31(20(15)32)10-13-5-4-6-16(19(13)24)23(25,26)27/h4-9,11-12H,3,10H2,1-2H3
InChIKeyHUNFHAYSFWSIKZ-UHFFFAOYSA-N
MW506.87 g/mol
LogP3.78
Rot. Bonds5

About ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 90023237) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID90023237
Molecular FormulaC23H18ClF3N4O4
Molecular Weight506.87 g/mol
Exact Mass506.10
IUPAC Nameethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3ncn(C)c3c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C23H18ClF3N4O4/c1-3-35-21(33)15-11-30(14-7-8-17-18(9-14)29(2)12-28-17)22(34)31(20(15)32)10-13-5-4-6-16(19(13)24)23(25,26)27/h4-9,11-12H,3,10H2,1-2H3
InChIKeyHUNFHAYSFWSIKZ-UHFFFAOYSA-N
XLogP3.78
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 90023237) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3ncn(C)c3c2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O.
What is the InChIKey of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is HUNFHAYSFWSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c1-3-35-21(33)15-11-30(14-7-8-17-18(9-14)29(2)12-28-17)22(34)31(20(15)32)10-13-5-4-6-16(19(13)24)23(25,26)27/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 506.87 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 90023237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).