2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol

C12H22N7O3+ — CID 7179614

IUPAC2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCC[NH+]1CCN(c2nc(NCCO)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N7O3/c1-2-17-4-6-18(7-5-17)11-9(19(21)22)10(13)15-12(16-11)14-3-8-20/h20H,2-8H2,1H3,(H3,13,14,15,16)/p+1
InChIKeyOQEQGJIHXTULMM-UHFFFAOYSA-O
MW312.35 g/mol
LogP-1.90
Rot. Bonds6

About 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol

2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol (PubChem CID 7179614) has the molecular formula C12H22N7O3+ and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
PubChem CID7179614
Molecular FormulaC12H22N7O3+
Molecular Weight312.35 g/mol
Exact Mass312.18
IUPAC Name2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
SMILESCC[NH+]1CCN(c2nc(NCCO)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N7O3/c1-2-17-4-6-18(7-5-17)11-9(19(21)22)10(13)15-12(16-11)14-3-8-20/h20H,2-8H2,1H3,(H3,13,14,15,16)/p+1
InChIKeyOQEQGJIHXTULMM-UHFFFAOYSA-O
XLogP-1.90
TPSA134.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
CID 7529917
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
CID 3804247
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489
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
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3521136
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol (CID 7179614) is 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol is CC[NH+]1CCN(c2nc(NCCO)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol?
The InChIKey is OQEQGJIHXTULMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N7O3/c1-2-17-4-6-18(7-5-17)11-9(19(21)22)10(13)15-12(16-11)14-3-8-20/h20H,2-8H2,1H3,(H3,13,14,15,16)/p+1.
What are the key properties of 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol?
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol has a molecular weight of 312.35 g/mol, XLogP of -1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 7179614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).