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

C10H13BrN2O3 — CID 66310601

IUPACbutyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-2-3-4-16-9(14)6-13-7-12-5-8(11)10(13)15/h5,7H,2-4,6H2,1H3
InChIKeyNEBZMAVEXWXMOZ-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.35
Rot. Bonds5

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

butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66310601) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
PubChem CID66310601
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Namebutyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O3/c1-2-3-4-16-9(14)6-13-7-12-5-8(11)10(13)15/h5,7H,2-4,6H2,1H3
InChIKeyNEBZMAVEXWXMOZ-UHFFFAOYSA-N
XLogP1.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.35
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-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (CID 66310601) is butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is NEBZMAVEXWXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-2-3-4-16-9(14)6-13-7-12-5-8(11)10(13)15/h5,7H,2-4,6H2,1H3.
What are the key properties of butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
butyl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 289.13 g/mol, XLogP of 1.35, 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-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66310601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).