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

C10H12BrClN2O3 — CID 175993535

IUPACbutyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-2-3-4-17-8(15)6-14-9(16)7(11)5-13-10(14)12/h5H,2-4,6H2,1H3
InChIKeyPYXIUEKOANRBKN-UHFFFAOYSA-N
MW323.57 g/mol
LogP2.00
Rot. Bonds5

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

butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate (PubChem CID 175993535) has the molecular formula C10H12BrClN2O3 and a molecular weight of 323.57 g/mol. Its IUPAC name is butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
PubChem CID175993535
Molecular FormulaC10H12BrClN2O3
Molecular Weight323.57 g/mol
Exact Mass321.97
IUPAC Namebutyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C10H12BrClN2O3/c1-2-3-4-17-8(15)6-14-9(16)7(11)5-13-10(14)12/h5H,2-4,6H2,1H3
InChIKeyPYXIUEKOANRBKN-UHFFFAOYSA-N
XLogP2.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 52.00
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-chloro-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate (CID 175993535) is butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1c(Cl)ncc(Br)c1=O.
What is the InChIKey of butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
The InChIKey is PYXIUEKOANRBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O3/c1-2-3-4-17-8(15)6-14-9(16)7(11)5-13-10(14)12/h5H,2-4,6H2,1H3.
What are the key properties of butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate?
butyl 2-(5-bromo-2-chloro-6-oxopyrimidin-1-yl)acetate has a molecular weight of 323.57 g/mol, XLogP of 2.00, 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-chloro-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 175993535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).