2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

C23H24N6O5 — CID 22533821

IUPAC2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O5/c1-14(2)12-34-23(31)16-8-10-17(11-9-16)26-20-19(29(32)33)21(25-13-24-20)27-28-22(30)18-7-5-4-6-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27)
InChIKeyWJZSNMAZOLEUHV-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.01
Rot. Bonds9

About 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533821) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533821
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O5/c1-14(2)12-34-23(31)16-8-10-17(11-9-16)26-20-19(29(32)33)21(25-13-24-20)27-28-22(30)18-7-5-4-6-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27)
InChIKeyWJZSNMAZOLEUHV-UHFFFAOYSA-N
XLogP4.01
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533821) is 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is Cc1ccccc1C(=O)NNc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is WJZSNMAZOLEUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-14(2)12-34-23(31)16-8-10-17(11-9-16)26-20-19(29(32)33)21(25-13-24-20)27-28-22(30)18-7-5-4-6-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27).
What are the key properties of 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 464.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).