6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine

C17H13N7O2 — CID 22532015

IUPAC6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O2/c1-11-6-2-3-7-12(11)20-16-15(24(25)26)17(19-10-18-16)23-14-9-5-4-8-13(14)21-22-23/h2-10H,1H3,(H,18,19,20)
InChIKeyBVHLNKCHUQWSBS-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.17
Rot. Bonds4

About 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine

6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 22532015) has the molecular formula C17H13N7O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID22532015
Molecular FormulaC17H13N7O2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Name6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H13N7O2/c1-11-6-2-3-7-12(11)20-16-15(24(25)26)17(19-10-18-16)23-14-9-5-4-8-13(14)21-22-23/h2-10H,1H3,(H,18,19,20)
InChIKeyBVHLNKCHUQWSBS-UHFFFAOYSA-N
XLogP3.17
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
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
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine (CID 22532015) is 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine is Cc1ccccc1Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is BVHLNKCHUQWSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O2/c1-11-6-2-3-7-12(11)20-16-15(24(25)26)17(19-10-18-16)23-14-9-5-4-8-13(14)21-22-23/h2-10H,1H3,(H,18,19,20).
What are the key properties of 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine?
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 347.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).