N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine

C19H12N8O2 — CID 22527352

IUPACN-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
SMILESO=[N+]([O-])c1c(Nc2cccc3cccnc23)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C19H12N8O2/c28-27(29)17-18(23-14-8-3-5-12-6-4-10-20-16(12)14)21-11-22-19(17)26-15-9-2-1-7-13(15)24-25-26/h1-11H,(H,21,22,23)
InChIKeyUYFUVGUQYYSHSP-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.41
Rot. Bonds4

About N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine

N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine (PubChem CID 22527352) has the molecular formula C19H12N8O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine.

Molecular Properties

Compound NameN-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
PubChem CID22527352
Molecular FormulaC19H12N8O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC NameN-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
SMILESO=[N+]([O-])c1c(Nc2cccc3cccnc23)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C19H12N8O2/c28-27(29)17-18(23-14-8-3-5-12-6-4-10-20-16(12)14)21-11-22-19(17)26-15-9-2-1-7-13(15)24-25-26/h1-11H,(H,21,22,23)
InChIKeyUYFUVGUQYYSHSP-UHFFFAOYSA-N
XLogP3.41
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752
6-N-naphthalen-1-yl-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527211
5-nitro-4-N-pyridin-2-yl-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527227
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527235
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23483536
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526326

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine?
The IUPAC name of N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine (CID 22527352) is N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine.
What is the SMILES notation for N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine?
The canonical SMILES for N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine is O=[N+]([O-])c1c(Nc2cccc3cccnc23)ncnc1-n1nnc2ccccc21.
What is the InChIKey of N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine?
The InChIKey is UYFUVGUQYYSHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N8O2/c28-27(29)17-18(23-14-8-3-5-12-6-4-10-20-16(12)14)21-11-22-19(17)26-15-9-2-1-7-13(15)24-25-26/h1-11H,(H,21,22,23).
What are the key properties of N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine?
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine has a molecular weight of 384.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine is sourced from PubChem (CID 22527352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).