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

C8H10IN3O3 — CID 136956149

IUPACethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-2-15-5(13)3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyVDHGZEAYOHWIKH-UHFFFAOYSA-N
MW323.09 g/mol
LogP0.35
Rot. Bonds4

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

ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate (PubChem CID 136956149) has the molecular formula C8H10IN3O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
PubChem CID136956149
Molecular FormulaC8H10IN3O3
Molecular Weight323.09 g/mol
Exact Mass322.98
IUPAC Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-2-15-5(13)3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyVDHGZEAYOHWIKH-UHFFFAOYSA-N
XLogP0.35
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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 ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate (CID 136956149) is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate is CCOC(=O)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
The InChIKey is VDHGZEAYOHWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3/c1-2-15-5(13)3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate?
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate has a molecular weight of 323.09 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 136956149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).