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

C9H12IN3O3 — CID 136956413

IUPACethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyOQYDHNOQJWXIGH-UHFFFAOYSA-N
MW337.12 g/mol
LogP0.74
Rot. Bonds5

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

ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956413) has the molecular formula C9H12IN3O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956413
Molecular FormulaC9H12IN3O3
Molecular Weight337.12 g/mol
Exact Mass336.99
IUPAC Nameethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyOQYDHNOQJWXIGH-UHFFFAOYSA-N
XLogP0.74
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136689231
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
5-iodo-4-[3-(2-methoxyethoxy)propylamino]-1H-pyrimidin-6-one
CID 136954299
4-(3-ethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956013
ethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 136956149
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956202
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 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956409
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956413) is ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1nc[nH]c(=O)c1I.
What is the InChIKey of ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is OQYDHNOQJWXIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 337.12 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136956413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).