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

C19H17N7O5 — CID 23478289

IUPACN'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCCN(c1ccccc1)c1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-2-24(13-8-4-3-5-9-13)18-16(26(30)31)17(20-12-21-18)22-23-19(27)14-10-6-7-11-15(14)25(28)29/h3-12H,2H2,1H3,(H,23,27)(H,20,21,22)
InChIKeyIJCFTTDHDUKODJ-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.21
Rot. Bonds8

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

N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (PubChem CID 23478289) has the molecular formula C19H17N7O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
PubChem CID23478289
Molecular FormulaC19H17N7O5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC NameN'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCCN(c1ccccc1)c1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-2-24(13-8-4-3-5-9-13)18-16(26(30)31)17(20-12-21-18)22-23-19(27)14-10-6-7-11-15(14)25(28)29/h3-12H,2H2,1H3,(H,23,27)(H,20,21,22)
InChIKeyIJCFTTDHDUKODJ-UHFFFAOYSA-N
XLogP3.21
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23478300
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 23477804
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478227

Frequently Asked Questions

What is the IUPAC name of N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (CID 23478289) is N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is CCN(c1ccccc1)c1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The InChIKey is IJCFTTDHDUKODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5/c1-2-24(13-8-4-3-5-9-13)18-16(26(30)31)17(20-12-21-18)22-23-19(27)14-10-6-7-11-15(14)25(28)29/h3-12H,2H2,1H3,(H,23,27)(H,20,21,22).
What are the key properties of N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide has a molecular weight of 423.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is sourced from PubChem (CID 23478289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).