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

C8H10IN3O3 — CID 136956202

IUPACmethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyRIDMSQPOLBRLGB-UHFFFAOYSA-N
MW323.09 g/mol
LogP0.35
Rot. Bonds4

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

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956202) has the molecular formula C8H10IN3O3 and a molecular weight of 323.09 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956202
Molecular FormulaC8H10IN3O3
Molecular Weight323.09 g/mol
Exact Mass322.98
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H10IN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyRIDMSQPOLBRLGB-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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Related Compounds

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 136914195
4-(3-ethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956013
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956085
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 136956194
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956204
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956205
ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956413
ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956415
ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956416
5-iodo-4-[(3-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956420
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136956443
ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956202) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is RIDMSQPOLBRLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate 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 methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136956202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).