N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide

C22H23N7O4 — CID 23490887

IUPACN'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccccc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H23N7O4/c1-33-18-9-7-17(8-10-18)27-11-13-28(14-12-27)21-19(29(31)32)20(23-15-24-21)25-26-22(30)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,26,30)(H,23,24,25)
InChIKeyKAPOODFEDCREMG-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.48
Rot. Bonds7

About N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23490887) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23490887
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC NameN'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccccc4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H23N7O4/c1-33-18-9-7-17(8-10-18)27-11-13-28(14-12-27)21-19(29(31)32)20(23-15-24-21)25-26-22(30)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,26,30)(H,23,24,25)
InChIKeyKAPOODFEDCREMG-UHFFFAOYSA-N
XLogP2.48
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23490913
N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23491084
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536127
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535480
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23490887) is N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(N2CCN(c3ncnc(NNC(=O)c4ccccc4)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is KAPOODFEDCREMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-33-18-9-7-17(8-10-18)27-11-13-28(14-12-27)21-19(29(31)32)20(23-15-24-21)25-26-22(30)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,26,30)(H,23,24,25).
What are the key properties of N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 449.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23490887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).