N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide

C23H23BrN6O3 — CID 23491433

IUPACN'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
SMILESO=C(NNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C23H23BrN6O3/c24-19-9-5-4-8-18(19)23(31)28-27-21-20(30(32)33)22(26-15-25-21)29-12-10-17(11-13-29)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,28,31)(H,25,26,27)
InChIKeyXAJOMXVKDCKJJI-UHFFFAOYSA-N
MW511.38 g/mol
LogP4.36
Rot. Bonds7

About N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide

N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide (PubChem CID 23491433) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
PubChem CID23491433
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC NameN'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide
SMILESO=C(NNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C23H23BrN6O3/c24-19-9-5-4-8-18(19)23(31)28-27-21-20(30(32)33)22(26-15-25-21)29-12-10-17(11-13-29)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,28,31)(H,25,26,27)
InChIKeyXAJOMXVKDCKJJI-UHFFFAOYSA-N
XLogP4.36
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.36
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

6-(4-benzylpiperidin-1-yl)-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 23491395
1-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-phenylhydrazine
CID 23491364
N-benzyl-6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23488078
1-[6-[2-(naphthalene-1-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22536380
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
6-(4-benzylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487881
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
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
N'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23487180

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide?
The IUPAC name of N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide (CID 23491433) is N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide is O=C(NNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide?
The InChIKey is XAJOMXVKDCKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c24-19-9-5-4-8-18(19)23(31)28-27-21-20(30(32)33)22(26-15-25-21)29-12-10-17(11-13-29)14-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,28,31)(H,25,26,27).
What are the key properties of N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide?
N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide has a molecular weight of 511.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-2-bromobenzohydrazide is sourced from PubChem (CID 23491433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).