1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole

C15H16N8O2 — CID 23490239

IUPAC1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
SMILESCN1CCN(c2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16N8O2/c1-20-6-8-21(9-7-20)14-13(23(24)25)15(17-10-16-14)22-12-5-3-2-4-11(12)18-19-22/h2-5,10H,6-9H2,1H3
InChIKeyJLSDSBVCOMNODG-UHFFFAOYSA-N
MW340.35 g/mol
LogP0.87
Rot. Bonds3

About 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole

1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole (PubChem CID 23490239) has the molecular formula C15H16N8O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
PubChem CID23490239
Molecular FormulaC15H16N8O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
SMILESCN1CCN(c2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16N8O2/c1-20-6-8-21(9-7-20)14-13(23(24)25)15(17-10-16-14)22-12-5-3-2-4-11(12)18-19-22/h2-5,10H,6-9H2,1H3
InChIKeyJLSDSBVCOMNODG-UHFFFAOYSA-N
XLogP0.87
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
4-(4-methylpiperazin-1-yl)-5-nitro-6-phenylsulfanylpyrimidine
CID 23490142
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The IUPAC name of 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole (CID 23490239) is 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The canonical SMILES for 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole is CN1CCN(c2ncnc(-n3nnc4ccccc43)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
The InChIKey is JLSDSBVCOMNODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O2/c1-20-6-8-21(9-7-20)14-13(23(24)25)15(17-10-16-14)22-12-5-3-2-4-11(12)18-19-22/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole?
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole has a molecular weight of 340.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole is sourced from PubChem (CID 23490239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).