6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

C9H15N6O2+ — CID 7067035

IUPAC6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
SMILESC[NH+]1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C9H14N6O2/c1-13-2-4-14(5-3-13)9-7(15(16)17)8(10)11-6-12-9/h6H,2-5H2,1H3,(H2,10,11,12)/p+1
InChIKeyHEDYFGRLHPGNND-UHFFFAOYSA-O
MW239.26 g/mol
LogP-1.70
Rot. Bonds2

About 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine

6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 7067035) has the molecular formula C9H15N6O2+ and a molecular weight of 239.26 g/mol. Its IUPAC name is 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
PubChem CID7067035
Molecular FormulaC9H15N6O2+
Molecular Weight239.26 g/mol
Exact Mass239.13
IUPAC Name6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
SMILESC[NH+]1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C9H14N6O2/c1-13-2-4-14(5-3-13)9-7(15(16)17)8(10)11-6-12-9/h6H,2-5H2,1H3,(H2,10,11,12)/p+1
InChIKeyHEDYFGRLHPGNND-UHFFFAOYSA-O
XLogP-1.70
TPSA102.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623
1-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 80823756
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 2960342
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7506221
6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
6-(3-ethoxypiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 80806123
6-(3,3-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-amine
CID 80796375
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine (CID 7067035) is 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is C[NH+]1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is HEDYFGRLHPGNND-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N6O2/c1-13-2-4-14(5-3-13)9-7(15(16)17)8(10)11-6-12-9/h6H,2-5H2,1H3,(H2,10,11,12)/p+1.
What are the key properties of 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine?
6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 239.26 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 7067035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).