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

C16H15ClFN3O5 — CID 4788291

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H15ClFN3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)6-8-9(17)4-3-5-10(8)18/h3-5H,6-7,19H2,1-2H3
InChIKeyHKKXLFRMONIXFR-UHFFFAOYSA-N
MW383.76 g/mol
LogP0.43
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 4788291) has the molecular formula C16H15ClFN3O5 and a molecular weight of 383.76 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID4788291
Molecular FormulaC16H15ClFN3O5
Molecular Weight383.76 g/mol
Exact Mass383.07
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H15ClFN3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)6-8-9(17)4-3-5-10(8)18/h3-5H,6-7,19H2,1-2H3
InChIKeyHKKXLFRMONIXFR-UHFFFAOYSA-N
XLogP0.43
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 50.43
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-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 4788291) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is Cn1c(N)c(C(=O)COC(=O)Cc2c(F)cccc2Cl)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-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is HKKXLFRMONIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)6-8-9(17)4-3-5-10(8)18/h3-5H,6-7,19H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 383.76 g/mol, XLogP of 0.43, 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-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 4788291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).