N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

C18H14N8O4 — CID 22537159

IUPACN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N8O4/c27-15(10-30-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23)
InChIKeyJYKZYCFZKAOYIK-UHFFFAOYSA-N
MW406.36 g/mol
LogP1.64
Rot. Bonds7

About N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 22537159) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID22537159
Molecular FormulaC18H14N8O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC NameN'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESO=C(COc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C18H14N8O4/c27-15(10-30-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23)
InChIKeyJYKZYCFZKAOYIK-UHFFFAOYSA-N
XLogP1.64
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487598
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23482730
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286

Frequently Asked Questions

What is the IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 22537159) is N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is O=C(COc1ccccc1)NNc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is JYKZYCFZKAOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c27-15(10-30-12-6-2-1-3-7-12)22-23-17-16(26(28)29)18(20-11-19-17)25-14-9-5-4-8-13(14)21-24-25/h1-9,11H,10H2,(H,22,27)(H,19,20,23).
What are the key properties of N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 406.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 22537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).