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

C23H17F3N4O5 — CID 118069884

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(-n4cc[nH]c4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O5/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/h2-10,12H,11H2,1H3,(H,27,34)(H,32,33)
InChIKeyWHDBXLUEIQLPLV-UHFFFAOYSA-N
MW486.41 g/mol
LogP2.55
Rot. Bonds5

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118069884) has the molecular formula C23H17F3N4O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID118069884
Molecular FormulaC23H17F3N4O5
Molecular Weight486.41 g/mol
Exact Mass486.12
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(-n4cc[nH]c4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H17F3N4O5/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/h2-10,12H,11H2,1H3,(H,27,34)(H,32,33)
InChIKeyWHDBXLUEIQLPLV-UHFFFAOYSA-N
XLogP2.55
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118069884) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-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-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(-n4cc[nH]c4=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-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is WHDBXLUEIQLPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O5/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/h2-10,12H,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-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 486.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-1H-imidazol-3-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118069884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).