[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C19H20F3N3O6 — CID 2486606

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20F3N3O6/c1-10(2)8-25-15(23)14(16(27)24(3)18(25)29)13(26)9-30-17(28)11-4-6-12(7-5-11)31-19(20,21)22/h4-7,10H,8-9,23H2,1-3H3
InChIKeyNFNYFFSBOBLPGG-UHFFFAOYSA-N
MW443.38 g/mol
LogP1.72
Rot. Bonds7

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 2486606) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID2486606
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C19H20F3N3O6/c1-10(2)8-25-15(23)14(16(27)24(3)18(25)29)13(26)9-30-17(28)11-4-6-12(7-5-11)31-19(20,21)22/h4-7,10H,8-9,23H2,1-3H3
InChIKeyNFNYFFSBOBLPGG-UHFFFAOYSA-N
XLogP1.72
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2084006
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 3975274
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7587912
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2103460
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 3-bromobenzoate
CID 3285427
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734751
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764111
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870757
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3906039
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzamidobenzoate
CID 30115727

Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 2486606) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is NFNYFFSBOBLPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O6/c1-10(2)8-25-15(23)14(16(27)24(3)18(25)29)13(26)9-30-17(28)11-4-6-12(7-5-11)31-19(20,21)22/h4-7,10H,8-9,23H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 443.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2486606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).