[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C22H18F3N3O7 — CID 118065291

IUPAC[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCOC(=O)Nc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H18F3N3O7/c1-12-13(4-3-5-16(12)22(23,24)25)10-28-18(29)17(35-21(32)33)11-27(20(28)31)15-8-6-14(7-9-15)26-19(30)34-2/h3-9,11H,10H2,1-2H3,(H,26,30)(H,32,33)
InChIKeyKUBRYUXGIFPVBG-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.61
Rot. Bonds5

About [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 118065291) has the molecular formula C22H18F3N3O7 and a molecular weight of 493.39 g/mol. Its IUPAC name is [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID118065291
Molecular FormulaC22H18F3N3O7
Molecular Weight493.39 g/mol
Exact Mass493.11
IUPAC Name[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCOC(=O)Nc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H18F3N3O7/c1-12-13(4-3-5-16(12)22(23,24)25)10-28-18(29)17(35-21(32)33)11-27(20(28)31)15-8-6-14(7-9-15)26-19(30)34-2/h3-9,11H,10H2,1-2H3,(H,26,30)(H,32,33)
InChIKeyKUBRYUXGIFPVBG-UHFFFAOYSA-N
XLogP3.61
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
CID 118064912
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118064705
[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
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
[1-(3,4-dimethoxyphenyl)-3-[(3-fluoro-2-methylphenyl)methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118065557
[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
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 138753038
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)pyrimidine-2,4-dione
CID 136954097

Frequently Asked Questions

What is the IUPAC name of [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 118065291) is [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is COC(=O)Nc1ccc(-n2cc(OC(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1.
What is the InChIKey of [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is KUBRYUXGIFPVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O7/c1-12-13(4-3-5-16(12)22(23,24)25)10-28-18(29)17(35-21(32)33)11-27(20(28)31)15-8-6-14(7-9-15)26-19(30)34-2/h3-9,11H,10H2,1-2H3,(H,26,30)(H,32,33).
What are the key properties of [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 493.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 118065291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).