butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate

C11H15BrN2O3 — CID 66310059

IUPACbutyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H15BrN2O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7H2,1-2H3
InChIKeyFQFFUHWYXLFUTC-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.66
Rot. Bonds5

About butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate

butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 66310059) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
PubChem CID66310059
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Namebutyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C11H15BrN2O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7H2,1-2H3
InChIKeyFQFFUHWYXLFUTC-UHFFFAOYSA-N
XLogP1.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate (CID 66310059) is butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is FQFFUHWYXLFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-3-4-5-17-10(15)7-14-8(2)13-6-9(12)11(14)16/h6H,3-5,7H2,1-2H3.
What are the key properties of butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate?
butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 303.16 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66310059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).