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

C16H15Cl2N3O5 — CID 3457109

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H15Cl2N3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)5-8-3-4-9(17)6-10(8)18/h3-4,6H,5,7,19H2,1-2H3
InChIKeyZIGGFYQYMVBNSX-UHFFFAOYSA-N
MW400.22 g/mol
LogP0.94
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 3457109) has the molecular formula C16H15Cl2N3O5 and a molecular weight of 400.22 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
PubChem CID3457109
Molecular FormulaC16H15Cl2N3O5
Molecular Weight400.22 g/mol
Exact Mass399.04
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
SMILESCn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C16H15Cl2N3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)5-8-3-4-9(17)6-10(8)18/h3-4,6H,5,7,19H2,1-2H3
InChIKeyZIGGFYQYMVBNSX-UHFFFAOYSA-N
XLogP0.94
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 50.94
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-(2,4-dichlorophenyl)acetate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (CID 3457109) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate is Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2Cl)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-(2,4-dichlorophenyl)acetate?
The InChIKey is ZIGGFYQYMVBNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O5/c1-20-14(19)13(15(24)21(2)16(20)25)11(22)7-26-12(23)5-8-3-4-9(17)6-10(8)18/h3-4,6H,5,7,19H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 400.22 g/mol, XLogP of 0.94, 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-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 3457109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).