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

C19H17N7O5 — CID 22536731

IUPACmethyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-25(14-9-4-3-7-12(14)19(28)31-2)17-15(26(29)30)16(21-11-22-17)23-24-18(27)13-8-5-6-10-20-13/h3-11H,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyRYRFZVVWJNFXBT-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.09
Rot. Bonds7

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

methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 22536731) has the molecular formula C19H17N7O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID22536731
Molecular FormulaC19H17N7O5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-25(14-9-4-3-7-12(14)19(28)31-2)17-15(26(29)30)16(21-11-22-17)23-24-18(27)13-8-5-6-10-20-13/h3-11H,1-2H3,(H,24,27)(H,21,22,23)
InChIKeyRYRFZVVWJNFXBT-UHFFFAOYSA-N
XLogP2.09
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.09
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

methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23488775
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 22536731) is methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(NNC(=O)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is RYRFZVVWJNFXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5/c1-25(14-9-4-3-7-12(14)19(28)31-2)17-15(26(29)30)16(21-11-22-17)23-24-18(27)13-8-5-6-10-20-13/h3-11H,1-2H3,(H,24,27)(H,21,22,23).
What are the key properties of methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 423.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22536731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).