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

C19H17ClN6O4 — CID 22533514

IUPAC2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN6O4/c1-2-30-13-9-7-12(8-10-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-11H,2H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyFNFZDHJKUKIMLZ-UHFFFAOYSA-N
MW428.84 g/mol
LogP3.94
Rot. Bonds8

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

2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22533514) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22533514
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Name2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17ClN6O4/c1-2-30-13-9-7-12(8-10-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-11H,2H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyFNFZDHJKUKIMLZ-UHFFFAOYSA-N
XLogP3.94
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.94
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-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22533505
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23495159
N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22532973
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
N'-[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23482939
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22533514) is 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is CCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is FNFZDHJKUKIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-2-30-13-9-7-12(8-10-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-5-3-4-6-15(14)20/h3-11H,2H2,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 428.84 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22533514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).