N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide

C20H14N6O3S — CID 22535072

IUPACN'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H14N6O3S/c27-19(14-6-2-1-3-7-14)25-24-18-17(26(28)29)20(23-12-22-18)30-15-10-4-8-13-9-5-11-21-16(13)15/h1-12H,(H,25,27)(H,22,23,24)
InChIKeyULRRMBDEYDBASL-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.84
Rot. Bonds6

About N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide

N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide (PubChem CID 22535072) has the molecular formula C20H14N6O3S and a molecular weight of 418.44 g/mol. Its IUPAC name is N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
PubChem CID22535072
Molecular FormulaC20H14N6O3S
Molecular Weight418.44 g/mol
Exact Mass418.08
IUPAC NameN'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide
SMILESO=C(NNc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H14N6O3S/c27-19(14-6-2-1-3-7-14)25-24-18-17(26(28)29)20(23-12-22-18)30-15-10-4-8-13-9-5-11-21-16(13)15/h1-12H,(H,25,27)(H,22,23,24)
InChIKeyULRRMBDEYDBASL-UHFFFAOYSA-N
XLogP3.84
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

1-tert-butyl-2-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)hydrazine
CID 22537586
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
methyl 4-[(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)amino]benzoate
CID 22533805
N-(6-methyl-2-pyridinyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23480980
5-nitro-6-quinolin-8-ylsulfanyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22538596
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-(5-amino-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-4-methylbenzohydrazide
CID 19150789
N-(3,4-dimethylphenyl)-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 23484982
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036
4,5-dimethyl-N-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22534012
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
4-methyl-N'-[5-nitro-6-(quinolin-8-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22527264

Frequently Asked Questions

What is the IUPAC name of N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide?
The IUPAC name of N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide (CID 22535072) is N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide?
The canonical SMILES for N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide is O=C(NNc1ncnc(Sc2cccc3cccnc23)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide?
The InChIKey is ULRRMBDEYDBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3S/c27-19(14-6-2-1-3-7-14)25-24-18-17(26(28)29)20(23-12-22-18)30-15-10-4-8-13-9-5-11-21-16(13)15/h1-12H,(H,25,27)(H,22,23,24).
What are the key properties of N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide?
N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide has a molecular weight of 418.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 22535072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).