6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine

C14H15N7O2 — CID 23478853

IUPAC6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N7O2/c1-14(2,3)17-12-11(21(22)23)13(16-8-15-12)20-10-7-5-4-6-9(10)18-19-20/h4-8H,1-3H3,(H,15,16,17)
InChIKeyJVCUNPZFFBYTLC-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.33
Rot. Bonds3

About 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine

6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine (PubChem CID 23478853) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
PubChem CID23478853
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
SMILESCC(C)(C)Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N7O2/c1-14(2,3)17-12-11(21(22)23)13(16-8-15-12)20-10-7-5-4-6-9(10)18-19-20/h4-8H,1-3H3,(H,15,16,17)
InChIKeyJVCUNPZFFBYTLC-UHFFFAOYSA-N
XLogP2.33
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.33
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-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
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
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine (CID 23478853) is 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine is CC(C)(C)Nc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine?
The InChIKey is JVCUNPZFFBYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c1-14(2,3)17-12-11(21(22)23)13(16-8-15-12)20-10-7-5-4-6-9(10)18-19-20/h4-8H,1-3H3,(H,15,16,17).
What are the key properties of 6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine?
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine has a molecular weight of 313.32 g/mol, XLogP of 2.33, 3 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-tert-butyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).