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

C16H14F3N3O5 — CID 2118317

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H14F3N3O5/c1-21-12(20)11(13(24)22(2)15(21)26)10(23)7-27-14(25)8-3-5-9(6-4-8)16(17,18)19/h3-6H,7,20H2,1-2H3
InChIKeyBLUQBRKTENCXAT-UHFFFAOYSA-N
MW385.30 g/mol
LogP0.72
Rot. Bonds4

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 2118317) has the molecular formula C16H14F3N3O5 and a molecular weight of 385.30 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID2118317
Molecular FormulaC16H14F3N3O5
Molecular Weight385.30 g/mol
Exact Mass385.09
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C16H14F3N3O5/c1-21-12(20)11(13(24)22(2)15(21)26)10(23)7-27-14(25)8-3-5-9(6-4-8)16(17,18)19/h3-6H,7,20H2,1-2H3
InChIKeyBLUQBRKTENCXAT-UHFFFAOYSA-N
XLogP0.72
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 50.72
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] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 2118317) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cn1c(N)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is BLUQBRKTENCXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O5/c1-21-12(20)11(13(24)22(2)15(21)26)10(23)7-27-14(25)8-3-5-9(6-4-8)16(17,18)19/h3-6H,7,20H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 385.30 g/mol, XLogP of 0.72, 4 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] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2118317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).