ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride

C16H28ClN5O8 — CID 69117566

IUPACethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN.CCOC(=O)CCNc1nc(OC)c([N+](=O)[O-])c(OC)n1.Cl
InChIInChI=1S/C11H16N4O6.C5H11NO2.ClH/c1-4-21-7(16)5-6-12-11-13-9(19-2)8(15(17)18)10(14-11)20-3;1-2-8-5(7)3-4-6;/h4-6H2,1-3H3,(H,12,13,14);2-4,6H2,1H3;1H
InChIKeyYEOPGJMJCRDWIN-UHFFFAOYSA-N
MW453.88 g/mol
LogP1.09
Rot. Bonds11

About ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride

ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride (PubChem CID 69117566) has the molecular formula C16H28ClN5O8 and a molecular weight of 453.88 g/mol. Its IUPAC name is ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
PubChem CID69117566
Molecular FormulaC16H28ClN5O8
Molecular Weight453.88 g/mol
Exact Mass453.16
IUPAC Nameethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN.CCOC(=O)CCNc1nc(OC)c([N+](=O)[O-])c(OC)n1.Cl
InChIInChI=1S/C11H16N4O6.C5H11NO2.ClH/c1-4-21-7(16)5-6-12-11-13-9(19-2)8(15(17)18)10(14-11)20-3;1-2-8-5(7)3-4-6;/h4-6H2,1-3H3,(H,12,13,14);2-4,6H2,1H3;1H
InChIKeyYEOPGJMJCRDWIN-UHFFFAOYSA-N
XLogP1.09
TPSA178.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.88
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-amino-4,6-dimethoxypyrimidin-2-yl)amino]propanenitrile;3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanenitrile
CID 69144355
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
ethyl 3-[(5-methoxypyrimidin-2-yl)amino]propanoate
CID 114600536
ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
CID 114988498
1-(4,6-dimethoxy-5-nitropyrimidin-2-yl)propan-2-one
CID 1422983
ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 80816508
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558

Frequently Asked Questions

What is the IUPAC name of ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride (CID 69117566) is ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride is CCOC(=O)CCN.CCOC(=O)CCNc1nc(OC)c([N+](=O)[O-])c(OC)n1.Cl.
What is the InChIKey of ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride?
The InChIKey is YEOPGJMJCRDWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6.C5H11NO2.ClH/c1-4-21-7(16)5-6-12-11-13-9(19-2)8(15(17)18)10(14-11)20-3;1-2-8-5(7)3-4-6;/h4-6H2,1-3H3,(H,12,13,14);2-4,6H2,1H3;1H.
What are the key properties of ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride?
ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride has a molecular weight of 453.88 g/mol, XLogP of 1.09, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminopropanoate;ethyl 3-[(4,6-dimethoxy-5-nitropyrimidin-2-yl)amino]propanoate;hydrochloride is sourced from PubChem (CID 69117566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).