3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium

C16H30N7O2+ — CID 7529349

IUPAC3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20)/p+1
InChIKeyYVDUJTREQZIKSK-UHFFFAOYSA-O
MW352.46 g/mol
LogP0.68
Rot. Bonds9

About 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium

3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium (PubChem CID 7529349) has the molecular formula C16H30N7O2+ and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
PubChem CID7529349
Molecular FormulaC16H30N7O2+
Molecular Weight352.46 g/mol
Exact Mass352.25
IUPAC Name3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20)/p+1
InChIKeyYVDUJTREQZIKSK-UHFFFAOYSA-O
XLogP0.68
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3521136
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
CID 7179614
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium?
The IUPAC name of 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium (CID 7529349) is 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium?
The canonical SMILES for 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium is CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1.
What is the InChIKey of 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium?
The InChIKey is YVDUJTREQZIKSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20)/p+1.
What are the key properties of 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium?
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium has a molecular weight of 352.46 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium is sourced from PubChem (CID 7529349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).