butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

C12H17BrN2O4 — CID 175993624

IUPACbutyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(COC)ncc(Br)c1=O
InChIInChI=1S/C12H17BrN2O4/c1-3-4-5-19-11(16)7-15-10(8-18-2)14-6-9(13)12(15)17/h6H,3-5,7-8H2,1-2H3
InChIKeyXABGQTUQUJHHEE-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.50
Rot. Bonds7

About butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate

butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (PubChem CID 175993624) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
PubChem CID175993624
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Namebutyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
SMILESCCCCOC(=O)Cn1c(COC)ncc(Br)c1=O
InChIInChI=1S/C12H17BrN2O4/c1-3-4-5-19-11(16)7-15-10(8-18-2)14-6-9(13)12(15)17/h6H,3-5,7-8H2,1-2H3
InChIKeyXABGQTUQUJHHEE-UHFFFAOYSA-N
XLogP1.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The IUPAC name of butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate (CID 175993624) is butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate.
What is the SMILES notation for butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The canonical SMILES for butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is CCCCOC(=O)Cn1c(COC)ncc(Br)c1=O.
What is the InChIKey of butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
The InChIKey is XABGQTUQUJHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-3-4-5-19-11(16)7-15-10(8-18-2)14-6-9(13)12(15)17/h6H,3-5,7-8H2,1-2H3.
What are the key properties of butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate?
butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate has a molecular weight of 333.18 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-bromo-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate is sourced from PubChem (CID 175993624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).