1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C22H18F3N3O6 — CID 118065146

IUPAC1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOC(=O)Nc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H18F3N3O6/c1-12-13(4-3-5-17(12)22(23,24)25)10-28-18(29)16(19(30)31)11-27(21(28)33)15-8-6-14(7-9-15)26-20(32)34-2/h3-9,11H,10H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyBRUJDMIOUIOSCM-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 118065146) has the molecular formula C22H18F3N3O6 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID118065146
Molecular FormulaC22H18F3N3O6
Molecular Weight477.40 g/mol
Exact Mass477.11
IUPAC Name1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCOC(=O)Nc1ccc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cc1
InChIInChI=1S/C22H18F3N3O6/c1-12-13(4-3-5-17(12)22(23,24)25)10-28-18(29)16(19(30)31)11-27(21(28)33)15-8-6-14(7-9-15)26-20(32)34-2/h3-9,11H,10H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyBRUJDMIOUIOSCM-UHFFFAOYSA-N
XLogP3.25
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 118065146) is 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is COC(=O)Nc1ccc(-n2cc(C(=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-dioxopyrimidine-5-carboxylic acid?
The InChIKey is BRUJDMIOUIOSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O6/c1-12-13(4-3-5-17(12)22(23,24)25)10-28-18(29)16(19(30)31)11-27(21(28)33)15-8-6-14(7-9-15)26-20(32)34-2/h3-9,11H,10H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[4-(methoxycarbonylamino)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 477.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).