ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

C11H13IN2O4 — CID 66342493

IUPACethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H13IN2O4/c1-3-18-10(16)4-8(15)6-14-7(2)13-5-9(12)11(14)17/h5H,3-4,6H2,1-2H3
InChIKeyBTCCGFGRPSGJDO-UHFFFAOYSA-N
MW364.14 g/mol
LogP0.68
Rot. Bonds5

About ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate

ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (PubChem CID 66342493) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
PubChem CID66342493
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Nameethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C11H13IN2O4/c1-3-18-10(16)4-8(15)6-14-7(2)13-5-9(12)11(14)17/h5H,3-4,6H2,1-2H3
InChIKeyBTCCGFGRPSGJDO-UHFFFAOYSA-N
XLogP0.68
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate (CID 66342493) is ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
The InChIKey is BTCCGFGRPSGJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O4/c1-3-18-10(16)4-8(15)6-14-7(2)13-5-9(12)11(14)17/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate?
ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate has a molecular weight of 364.14 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 66342493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).