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

C8H10IN3O3 — CID 136956085

IUPACmethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13)
InChIKeyNOBPRQIRGIOWNL-UHFFFAOYSA-N
MW323.09 g/mol
LogP0.35
Rot. Bonds3

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

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956085) has the molecular formula C8H10IN3O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956085
Molecular FormulaC8H10IN3O3
Molecular Weight323.09 g/mol
Exact Mass322.98
IUPAC Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13)
InChIKeyNOBPRQIRGIOWNL-UHFFFAOYSA-N
XLogP0.35
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 50.35
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]propanoate?
The IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956085) is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is COC(=O)C(C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is NOBPRQIRGIOWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13).
What are the key properties of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 323.09 g/mol, XLogP of 0.35, 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]propanoate is sourced from PubChem (CID 136956085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).