N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

C20H20N6O4 — CID 22533507

IUPACN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-3-30-15-10-8-14(9-11-15)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRMOFMHPTGJKPHM-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.59
Rot. Bonds8

About N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide

N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (PubChem CID 22533507) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
PubChem CID22533507
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-3-30-15-10-8-14(9-11-15)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRMOFMHPTGJKPHM-UHFFFAOYSA-N
XLogP3.59
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
2-methylpropyl 4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533821
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
N'-[6-(4-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 22532865
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23495159
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The IUPAC name of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide (CID 22533507) is N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The canonical SMILES for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is CCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
The InChIKey is RMOFMHPTGJKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-3-30-15-10-8-14(9-11-15)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide?
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide has a molecular weight of 408.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide is sourced from PubChem (CID 22533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).