[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate

C12H18N2O6 — CID 172580838

IUPAC[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(CCn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C12H18N2O6/c1-18-8-11(16)20-7-9(19-2)3-5-14-6-4-10(15)13-12(14)17/h4,6,9H,3,5,7-8H2,1-2H3,(H,13,15,17)
InChIKeyAAKYSHOHVFTINJ-UHFFFAOYSA-N
MW286.28 g/mol
LogP-0.87
Rot. Bonds8

About [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate (PubChem CID 172580838) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate.

Molecular Properties

Compound Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
PubChem CID172580838
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(CCn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C12H18N2O6/c1-18-8-11(16)20-7-9(19-2)3-5-14-6-4-10(15)13-12(14)17/h4,6,9H,3,5,7-8H2,1-2H3,(H,13,15,17)
InChIKeyAAKYSHOHVFTINJ-UHFFFAOYSA-N
XLogP-0.87
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
CID 172580747
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopropane-1-carboxylate
CID 178006600
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
CID 172580602
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
CID 70894812
N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
CID 168960113
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
[2-methoxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl] 2-aminoacetate
CID 153342480
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
[1-amino-6-(2,4-dioxopyrimidin-1-yl)hexan-3-yl] acetate
CID 68502284
2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate?
The IUPAC name of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate (CID 172580838) is [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate.
What is the SMILES notation for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate?
The canonical SMILES for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate is COCC(=O)OCC(CCn1ccc(=O)[nH]c1=O)OC.
What is the InChIKey of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate?
The InChIKey is AAKYSHOHVFTINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-18-8-11(16)20-7-9(19-2)3-5-14-6-4-10(15)13-12(14)17/h4,6,9H,3,5,7-8H2,1-2H3,(H,13,15,17).
What are the key properties of [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate?
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate has a molecular weight of 286.28 g/mol, XLogP of -0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate is sourced from PubChem (CID 172580838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).