4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine

C11H16N6O2 — CID 80805623

IUPAC4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCN3CCCC23)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c12-10-9(17(18)19)11(14-6-13-10)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H3,12,13,14,15)
InChIKeyNVXXWVGUXBKMCP-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.62
Rot. Bonds3

About 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80805623) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID80805623
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NC2CCN3CCCC23)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N6O2/c12-10-9(17(18)19)11(14-6-13-10)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H3,12,13,14,15)
InChIKeyNVXXWVGUXBKMCP-UHFFFAOYSA-N
XLogP0.62
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 80902052
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80805013
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-methylpyrimidine-4,6-diamine
CID 80807917
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80804529
6-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-nitropyridine-2,6-diamine
CID 79825880

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 80805623) is 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NC2CCN3CCCC23)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is NVXXWVGUXBKMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c12-10-9(17(18)19)11(14-6-13-10)15-7-3-5-16-4-1-2-8(7)16/h6-8H,1-5H2,(H3,12,13,14,15).
What are the key properties of 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 264.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80805623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).