2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate

C9H12N2O5 — CID 14078097

IUPAC2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-7(12)16-5-4-15-6-11-3-2-8(13)10-9(11)14/h2-3H,4-6H2,1H3,(H,10,13,14)
InChIKeyXHEPFSCQHOIZGG-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.93
Rot. Bonds5

About 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate

2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate (PubChem CID 14078097) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
PubChem CID14078097
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-7(12)16-5-4-15-6-11-3-2-8(13)10-9(11)14/h2-3H,4-6H2,1H3,(H,10,13,14)
InChIKeyXHEPFSCQHOIZGG-UHFFFAOYSA-N
XLogP-0.93
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 642670
CID 642670
CID 4443484
CID 4443484
CID 453565
CID 453565
CID 15954383
CID 15954383
CID 7536486
CID 7536486
CID 11077434
CID 11077434
CID 11594062
CID 11594062
CID 11644402
CID 11644402
CID 15954381
CID 15954381
CID 44346572
CID 44346572
CID 1718361
CID 1718361
CID 2058214
CID 2058214

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate (CID 14078097) is 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
The InChIKey is XHEPFSCQHOIZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-7(12)16-5-4-15-6-11-3-2-8(13)10-9(11)14/h2-3H,4-6H2,1H3,(H,10,13,14).
What are the key properties of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate?
2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate has a molecular weight of 228.20 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 14078097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).