N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

C20H20N6O4 — CID 23482730

IUPACN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESCCc1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-2-14-8-6-7-11-16(14)23-19-18(26(28)29)20(22-13-21-19)25-24-17(27)12-30-15-9-4-3-5-10-15/h3-11,13H,2,12H2,1H3,(H,24,27)(H2,21,22,23,25)
InChIKeyJMSVJTMZZKOPCJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.21
Rot. Bonds9

About N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide

N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (PubChem CID 23482730) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.

Molecular Properties

Compound NameN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
PubChem CID23482730
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
SMILESCCc1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-2-14-8-6-7-11-16(14)23-19-18(26(28)29)20(22-13-21-19)25-24-17(27)12-30-15-9-4-3-5-10-15/h3-11,13H,2,12H2,1H3,(H,24,27)(H2,21,22,23,25)
InChIKeyJMSVJTMZZKOPCJ-UHFFFAOYSA-N
XLogP3.21
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.21
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

N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22532309
N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22527721
N'-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537149
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487398
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
N'-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23487598
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537139
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The IUPAC name of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide (CID 23482730) is N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide.
What is the SMILES notation for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The canonical SMILES for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is CCc1ccccc1Nc1ncnc(NNC(=O)COc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
The InChIKey is JMSVJTMZZKOPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-2-14-8-6-7-11-16(14)23-19-18(26(28)29)20(22-13-21-19)25-24-17(27)12-30-15-9-4-3-5-10-15/h3-11,13H,2,12H2,1H3,(H,24,27)(H2,21,22,23,25).
What are the key properties of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide?
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide has a molecular weight of 408.42 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide is sourced from PubChem (CID 23482730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).