N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

C19H16ClN7O5 — CID 22535357

IUPACN'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN7O5/c1-32-14-8-4-12(5-9-14)19(29)26-24-17-15(27(30)31)16(21-10-22-17)23-25-18(28)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,28)(H,26,29)(H2,21,22,23,24)
InChIKeyHMKCMKCACJLYMC-UHFFFAOYSA-N
MW457.83 g/mol
LogP2.56
Rot. Bonds8

About N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 22535357) has the molecular formula C19H16ClN7O5 and a molecular weight of 457.83 g/mol. Its IUPAC name is N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
PubChem CID22535357
Molecular FormulaC19H16ClN7O5
Molecular Weight457.83 g/mol
Exact Mass457.09
IUPAC NameN'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16ClN7O5/c1-32-14-8-4-12(5-9-14)19(29)26-24-17-15(27(30)31)16(21-10-22-17)23-25-18(28)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,28)(H,26,29)(H2,21,22,23,24)
InChIKeyHMKCMKCACJLYMC-UHFFFAOYSA-N
XLogP2.56
TPSA160.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 52.56
H-Bond Donors ≤ 54
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

4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (CID 22535357) is N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The InChIKey is HMKCMKCACJLYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O5/c1-32-14-8-4-12(5-9-14)19(29)26-24-17-15(27(30)31)16(21-10-22-17)23-25-18(28)11-2-6-13(20)7-3-11/h2-10H,1H3,(H,25,28)(H,26,29)(H2,21,22,23,24).
What are the key properties of N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 457.83 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 22535357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).