1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine

C22H24N6O2 — CID 23491364

IUPAC1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
SMILESO=[N+]([O-])c1c(NNc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N6O2/c29-28(30)20-21(26-25-19-9-5-2-6-10-19)23-16-24-22(20)27-13-11-18(12-14-27)15-17-7-3-1-4-8-17/h1-10,16,18,25H,11-15H2,(H,23,24,26)
InChIKeyYUNXUDKUQBMHSR-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.28
Rot. Bonds7

About 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine

1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine (PubChem CID 23491364) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine.

Molecular Properties

Compound Name1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
PubChem CID23491364
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
SMILESO=[N+]([O-])c1c(NNc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N6O2/c29-28(30)20-21(26-25-19-9-5-2-6-10-19)23-16-24-22(20)27-13-11-18(12-14-27)15-17-7-3-1-4-8-17/h1-10,16,18,25H,11-15H2,(H,23,24,26)
InChIKeyYUNXUDKUQBMHSR-UHFFFAOYSA-N
XLogP4.28
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
CID 23491433
6-(4-benzylpiperidin-1-yl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 23491413
6-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)-5-nitropyrimidin-4-amine
CID 23491479
6-(4-benzylpiperidin-1-yl)-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23491468
3-[[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23491346
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
2-[4-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 23492602

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The IUPAC name of 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine (CID 23491364) is 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine.
What is the SMILES notation for 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The canonical SMILES for 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine is O=[N+]([O-])c1c(NNc2ccccc2)ncnc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
The InChIKey is YUNXUDKUQBMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-28(30)20-21(26-25-19-9-5-2-6-10-19)23-16-24-22(20)27-13-11-18(12-14-27)15-17-7-3-1-4-8-17/h1-10,16,18,25H,11-15H2,(H,23,24,26).
What are the key properties of 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine?
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine has a molecular weight of 404.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine is sourced from PubChem (CID 23491364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).