N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

C12H19N7O2 — CID 80902052

IUPACN-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESNNc1ncnc(NC2CCN3CCCCC23)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N7O2/c13-17-12-10(19(20)21)11(14-7-15-12)16-8-4-6-18-5-2-1-3-9(8)18/h7-9H,1-6,13H2,(H2,14,15,16,17)
InChIKeyVKNLYEHQKNPCMP-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.71
Rot. Bonds4

About N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine

N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (PubChem CID 80902052) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.

Molecular Properties

Compound NameN-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
PubChem CID80902052
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC NameN-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
SMILESNNc1ncnc(NC2CCN3CCCCC23)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N7O2/c13-17-12-10(19(20)21)11(14-7-15-12)16-8-4-6-18-5-2-1-3-9(8)18/h7-9H,1-6,13H2,(H2,14,15,16,17)
InChIKeyVKNLYEHQKNPCMP-UHFFFAOYSA-N
XLogP0.71
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 80805623
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-methylpyrimidine-4,6-diamine
CID 80807917
6-hydrazinyl-N-[(1-methylpiperidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 80903432
6-hydrazinyl-5-nitro-N-(2-phenylcyclopropyl)pyrimidin-4-amine
CID 80902156
3-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-nitrobenzene-1,3-diamine
CID 80785942
N-(3-ethylcyclohexyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80915027
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
CID 79825880
N-(dicyclopropylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80897108
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
N-(5-fluoro-2-hydrazinylpyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 80904257
N-(2-cyclopentyloxyethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80910265
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]thieno[2,3-d]pyrimidin-4-amine
CID 94181560

Frequently Asked Questions

What is the IUPAC name of N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The IUPAC name of N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (CID 80902052) is N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine.
What is the SMILES notation for N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The canonical SMILES for N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is NNc1ncnc(NC2CCN3CCCCC23)c1[N+](=O)[O-].
What is the InChIKey of N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
The InChIKey is VKNLYEHQKNPCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c13-17-12-10(19(20)21)11(14-7-15-12)16-8-4-6-18-5-2-1-3-9(8)18/h7-9H,1-6,13H2,(H2,14,15,16,17).
What are the key properties of N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine?
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine has a molecular weight of 293.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine is sourced from PubChem (CID 80902052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).