[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C21H14Cl2F2N4O6 — CID 118063539

IUPAC[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H14Cl2F2N4O6/c22-12-3-1-2-10(16(12)23)8-29-18(30)15(35-21(33)34)9-28(20(29)32)11-6-13(24)17(14(25)7-11)27-5-4-26-19(27)31/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,33,34)
InChIKeyCGFQTJUAOIZXKK-UHFFFAOYSA-N
MW527.27 g/mol
LogP3.22
Rot. Bonds5

About [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 118063539) has the molecular formula C21H14Cl2F2N4O6 and a molecular weight of 527.27 g/mol. Its IUPAC name is [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID118063539
Molecular FormulaC21H14Cl2F2N4O6
Molecular Weight527.27 g/mol
Exact Mass526.03
IUPAC Name[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H14Cl2F2N4O6/c22-12-3-1-2-10(16(12)23)8-29-18(30)15(35-21(33)34)9-28(20(29)32)11-6-13(24)17(14(25)7-11)27-5-4-26-19(27)31/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,33,34)
InChIKeyCGFQTJUAOIZXKK-UHFFFAOYSA-N
XLogP3.22
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(2-chloro-3-methylphenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064884
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069994
1-[3-chloro-4-(2-oxoimidazolidin-1-yl)phenyl]-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065301
3-[(2,3-dichlorophenyl)methyl]-5-ethyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]pyrimidine-2,4-dione
CID 174818071
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
3-[(2,3-dichlorophenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 118091926
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
3-[(2,3-dichlorophenyl)methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752922
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248518
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
CID 121248542
[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90021361
[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
CID 118064912

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 118063539) is [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is O=C(O)Oc1cn(-c2cc(F)c(N3CCNC3=O)c(F)c2)c(=O)n(Cc2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is CGFQTJUAOIZXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N4O6/c22-12-3-1-2-10(16(12)23)8-29-18(30)15(35-21(33)34)9-28(20(29)32)11-6-13(24)17(14(25)7-11)27-5-4-26-19(27)31/h1-3,6-7,9H,4-5,8H2,(H,26,31)(H,33,34).
What are the key properties of [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 527.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-dichlorophenyl)methyl]-1-[3,5-difluoro-4-(2-oxoimidazolidin-1-yl)phenyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118063539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).