3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid

C23H19F3N4O5 — CID 118064462

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCNC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)
InChIKeyMUZPDPKTCZSNCS-UHFFFAOYSA-N
MW488.42 g/mol
LogP2.60
Rot. Bonds5

About 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118064462) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID118064462
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCNC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)
InChIKeyMUZPDPKTCZSNCS-UHFFFAOYSA-N
XLogP2.60
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 118065084
1-(1,3-Dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709371
1-(1,3-Diethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709386
1-(3-Ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709391
1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709431
2-[[3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274505
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxamide
CID 132274511
Methyl 3-[[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoate
CID 132274512
3-[[3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274513
N-(cyanomethyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxamide
CID 132274514
3-Hydroxy-2-[[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carbonyl]amino]propanoic acid
CID 132274518
Ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-1,3-diazinane-5-carboxylate
CID 138752896

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118064462) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCNC4=O)cc3)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is MUZPDPKTCZSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33).
What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 488.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118064462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).