methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate

C7H8IN3O3 — CID 136955985

IUPACmethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8IN3O3/c1-14-4(12)2-9-6-5(8)7(13)11-3-10-6/h3H,2H2,1H3,(H2,9,10,11,13)
InChIKeyOKHGIBNIWGUCLT-UHFFFAOYSA-N
MW309.06 g/mol
LogP-0.04
Rot. Bonds3

About methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate (PubChem CID 136955985) has the molecular formula C7H8IN3O3 and a molecular weight of 309.06 g/mol. Its IUPAC name is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
PubChem CID136955985
Molecular FormulaC7H8IN3O3
Molecular Weight309.06 g/mol
Exact Mass308.96
IUPAC Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8IN3O3/c1-14-4(12)2-9-6-5(8)7(13)11-3-10-6/h3H,2H2,1H3,(H2,9,10,11,13)
InChIKeyOKHGIBNIWGUCLT-UHFFFAOYSA-N
XLogP-0.04
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate (CID 136955985) is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate is COC(=O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The InChIKey is OKHGIBNIWGUCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8IN3O3/c1-14-4(12)2-9-6-5(8)7(13)11-3-10-6/h3H,2H2,1H3,(H2,9,10,11,13).
What are the key properties of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate has a molecular weight of 309.06 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 136955985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).