methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C18H15N7O5 — CID 22528818

IUPACmethyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O5/c1-30-18(27)12-4-2-3-5-13(12)22-15-14(25(28)29)16(21-10-20-15)23-24-17(26)11-6-8-19-9-7-11/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyXZEUWENGWMCNKX-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 22528818) has the molecular formula C18H15N7O5 and a molecular weight of 409.36 g/mol. Its IUPAC name is methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID22528818
Molecular FormulaC18H15N7O5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Namemethyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O5/c1-30-18(27)12-4-2-3-5-13(12)22-15-14(25(28)29)16(21-10-20-15)23-24-17(26)11-6-8-19-9-7-11/h2-10H,1H3,(H,24,26)(H2,20,21,22,23)
InChIKeyXZEUWENGWMCNKX-UHFFFAOYSA-N
XLogP2.07
TPSA161.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
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

methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
N'-[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22535774
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22530692
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 22528818) is methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is XZEUWENGWMCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O5/c1-30-18(27)12-4-2-3-5-13(12)22-15-14(25(28)29)16(21-10-20-15)23-24-17(26)11-6-8-19-9-7-11/h2-10H,1H3,(H,24,26)(H2,20,21,22,23).
What are the key properties of methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 409.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).