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

C9H12IN3O3 — CID 136956409

IUPACethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14)
InChIKeyJAOKSVXCDICNBP-UHFFFAOYSA-N
MW337.12 g/mol
LogP0.74
Rot. Bonds4

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

ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956409) has the molecular formula C9H12IN3O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956409
Molecular FormulaC9H12IN3O3
Molecular Weight337.12 g/mol
Exact Mass336.99
IUPAC Nameethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14)
InChIKeyJAOKSVXCDICNBP-UHFFFAOYSA-N
XLogP0.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 50.74
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

5-iodo-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136955886
5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136955938
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136955985
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956085
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
methyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956088
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136956149
ethyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136956152
4-(2-butoxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956276
5-iodo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956343
4-(1-ethoxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956384
ethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956409) is ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)C(C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is JAOKSVXCDICNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3/c1-3-16-9(15)5(2)13-7-6(10)8(14)12-4-11-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14).
What are the key properties of ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 337.12 g/mol, XLogP of 0.74, 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]propanoate is sourced from PubChem (CID 136956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).