ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate

C8H12N6O4 — CID 80899244

IUPACethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O4/c1-2-18-5(15)3-10-7-6(14(16)17)8(13-9)12-4-11-7/h4H,2-3,9H2,1H3,(H2,10,11,12,13)
InChIKeyQRAZRCKGPMUAMK-UHFFFAOYSA-N
MW256.22 g/mol
LogP-0.35
Rot. Bonds6

About ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate

ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate (PubChem CID 80899244) has the molecular formula C8H12N6O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
PubChem CID80899244
Molecular FormulaC8H12N6O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
SMILESCCOC(=O)CNc1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O4/c1-2-18-5(15)3-10-7-6(14(16)17)8(13-9)12-4-11-7/h4H,2-3,9H2,1H3,(H2,10,11,12,13)
InChIKeyQRAZRCKGPMUAMK-UHFFFAOYSA-N
XLogP-0.35
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
CID 14847074
1-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106249084
6-hydrazinyl-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102908987
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
6-hydrazinyl-N-[(3-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 80899344
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341005
6-hydrazinyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 80902807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate (CID 80899244) is ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate is CCOC(=O)CNc1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate?
The InChIKey is QRAZRCKGPMUAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O4/c1-2-18-5(15)3-10-7-6(14(16)17)8(13-9)12-4-11-7/h4H,2-3,9H2,1H3,(H2,10,11,12,13).
What are the key properties of ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate?
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate has a molecular weight of 256.22 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 80899244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).