N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

C23H25N7O4 — CID 23491258

IUPACN'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H25N7O4/c1-34-19-10-6-5-9-18(19)23(31)27-26-21-20(30(32)33)22(25-16-24-21)29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyDLNVOVRFIZSRMK-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.47
Rot. Bonds8

About N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 23491258) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID23491258
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC NameN'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H25N7O4/c1-34-19-10-6-5-9-18(19)23(31)27-26-21-20(30(32)33)22(25-16-24-21)29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyDLNVOVRFIZSRMK-UHFFFAOYSA-N
XLogP2.47
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.47
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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536125
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536127
2-methoxy-N'-[5-nitro-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536099
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 23491273
2-methoxy-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489984
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23490358
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526089
2-methoxy-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22536096
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (CID 23491258) is N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is DLNVOVRFIZSRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-34-19-10-6-5-9-18(19)23(31)27-26-21-20(30(32)33)22(25-16-24-21)29-13-11-28(12-14-29)15-17-7-3-2-4-8-17/h2-10,16H,11-15H2,1H3,(H,27,31)(H,24,25,26).
What are the key properties of N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 463.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 23491258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).