methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate

C11H16IN3O4 — CID 136989699

IUPACmethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O4/c1-18-6-5-15(4-3-8(16)19-2)10-9(12)11(17)14-7-13-10/h7H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyIHNUJPBHLVEWLM-UHFFFAOYSA-N
MW381.17 g/mol
LogP0.39
Rot. Bonds7

About methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate (PubChem CID 136989699) has the molecular formula C11H16IN3O4 and a molecular weight of 381.17 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate
PubChem CID136989699
Molecular FormulaC11H16IN3O4
Molecular Weight381.17 g/mol
Exact Mass381.02
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O4/c1-18-6-5-15(4-3-8(16)19-2)10-9(12)11(17)14-7-13-10/h7H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyIHNUJPBHLVEWLM-UHFFFAOYSA-N
XLogP0.39
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate (CID 136989699) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)c1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is IHNUJPBHLVEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O4/c1-18-6-5-15(4-3-8(16)19-2)10-9(12)11(17)14-7-13-10/h7H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 381.17 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 136989699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).