butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate

C11H15IN2O3 — CID 66340858

IUPACbutyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C11H15IN2O3/c1-3-4-5-17-9(15)6-14-7-13-8(2)10(12)11(14)16/h7H,3-6H2,1-2H3
InChIKeyYJFQPQWRZZCBIT-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.50
Rot. Bonds5

About butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate

butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 66340858) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
PubChem CID66340858
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Namebutyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCCCCOC(=O)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C11H15IN2O3/c1-3-4-5-17-9(15)6-14-7-13-8(2)10(12)11(14)16/h7H,3-6H2,1-2H3
InChIKeyYJFQPQWRZZCBIT-UHFFFAOYSA-N
XLogP1.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate (CID 66340858) is butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate is CCCCOC(=O)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is YJFQPQWRZZCBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-3-4-5-17-9(15)6-14-7-13-8(2)10(12)11(14)16/h7H,3-6H2,1-2H3.
What are the key properties of butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate?
butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 350.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-iodo-4-methyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66340858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).