ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate

C9H13N5O4 — CID 46705539

IUPACethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c1-2-18-6(15)3-4-11-9-7(14(16)17)8(10)12-5-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyHKPKJKAFBULDDO-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.33
Rot. Bonds6

About ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate

ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate (PubChem CID 46705539) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
PubChem CID46705539
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Nameethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O4/c1-2-18-6(15)3-4-11-9-7(14(16)17)8(10)12-5-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyHKPKJKAFBULDDO-UHFFFAOYSA-N
XLogP0.33
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80816605
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
ethyl 3-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]propanoate
CID 80817030
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate (CID 46705539) is ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate?
The InChIKey is HKPKJKAFBULDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-2-18-6(15)3-4-11-9-7(14(16)17)8(10)12-5-13-9/h5H,2-4H2,1H3,(H3,10,11,12,13).
What are the key properties of ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate?
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 46705539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).