2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

C16H27N7O3 — CID 3521136

IUPAC2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCCN2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N7O3/c17-14-13(23(24)25)15(22-7-2-1-3-8-22)20-16(19-14)18-5-4-6-21-9-11-26-12-10-21/h1-12H2,(H3,17,18,19,20)
InChIKeyQGJHSJMCFSSGRX-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.09
Rot. Bonds7

About 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3521136) has the molecular formula C16H27N7O3 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID3521136
Molecular FormulaC16H27N7O3
Molecular Weight365.44 g/mol
Exact Mass365.22
IUPAC Name2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCCN2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N7O3/c17-14-13(23(24)25)15(22-7-2-1-3-8-22)20-16(19-14)18-5-4-6-21-9-11-26-12-10-21/h1-12H2,(H3,17,18,19,20)
InChIKeyQGJHSJMCFSSGRX-UHFFFAOYSA-N
XLogP1.09
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
CID 142192256
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3302784
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
CID 3804247
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
CID 7179614

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 3521136) is 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is Nc1nc(NCCCN2CCOCC2)nc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is QGJHSJMCFSSGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O3/c17-14-13(23(24)25)15(22-7-2-1-3-8-22)20-16(19-14)18-5-4-6-21-9-11-26-12-10-21/h1-12H2,(H3,17,18,19,20).
What are the key properties of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 365.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3521136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).