[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C17H16F3N3O5 — CID 3897680

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F3N3O5/c1-22-14(21)13(15(26)23(2)16(22)27)11(24)8-28-12(25)7-9-4-3-5-10(6-9)17(18,19)20/h3-6H,7-8,21H2,1-2H3
InChIKeyZNHYHCXBJGKKKB-UHFFFAOYSA-N
MW399.33 g/mol
LogP0.65
Rot. Bonds5

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 3897680) has the molecular formula C17H16F3N3O5 and a molecular weight of 399.33 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID3897680
Molecular FormulaC17H16F3N3O5
Molecular Weight399.33 g/mol
Exact Mass399.10
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F3N3O5/c1-22-14(21)13(15(26)23(2)16(22)27)11(24)8-28-12(25)7-9-4-3-5-10(6-9)17(18,19)20/h3-6H,7-8,21H2,1-2H3
InChIKeyZNHYHCXBJGKKKB-UHFFFAOYSA-N
XLogP0.65
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 3897680) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is Cn1c(N)c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is ZNHYHCXBJGKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5/c1-22-14(21)13(15(26)23(2)16(22)27)11(24)8-28-12(25)7-9-4-3-5-10(6-9)17(18,19)20/h3-6H,7-8,21H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 399.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 3897680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).