[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate

C10H13BrN2O5 — CID 134261548

IUPAC[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCOCCn1c(=O)c(Br)cn(COC(C)=O)c1=O
InChIInChI=1S/C10H13BrN2O5/c1-7(14)18-6-12-5-8(11)9(15)13(10(12)16)3-4-17-2/h5H,3-4,6H2,1-2H3
InChIKeyKJMOGZIXRPBVLJ-UHFFFAOYSA-N
MW321.13 g/mol
LogP-0.06
Rot. Bonds5

About [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate

[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate (PubChem CID 134261548) has the molecular formula C10H13BrN2O5 and a molecular weight of 321.13 g/mol. Its IUPAC name is [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate.

Molecular Properties

Compound Name[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate
PubChem CID134261548
Molecular FormulaC10H13BrN2O5
Molecular Weight321.13 g/mol
Exact Mass320.00
IUPAC Name[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate
SMILESCOCCn1c(=O)c(Br)cn(COC(C)=O)c1=O
InChIInChI=1S/C10H13BrN2O5/c1-7(14)18-6-12-5-8(11)9(15)13(10(12)16)3-4-17-2/h5H,3-4,6H2,1-2H3
InChIKeyKJMOGZIXRPBVLJ-UHFFFAOYSA-N
XLogP-0.06
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The IUPAC name of [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate (CID 134261548) is [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate.
What is the SMILES notation for [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The canonical SMILES for [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate is COCCn1c(=O)c(Br)cn(COC(C)=O)c1=O.
What is the InChIKey of [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
The InChIKey is KJMOGZIXRPBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5/c1-7(14)18-6-12-5-8(11)9(15)13(10(12)16)3-4-17-2/h5H,3-4,6H2,1-2H3.
What are the key properties of [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate?
[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate has a molecular weight of 321.13 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]methyl acetate is sourced from PubChem (CID 134261548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).