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

C21H19BrFN7O3 — CID 22535480

IUPAC4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C21H19BrFN7O3/c22-15-3-1-14(2-4-15)21(31)27-26-19-18(30(32)33)20(25-13-24-19)29-11-9-28(10-12-29)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2,(H,27,31)(H,24,25,26)
InChIKeyPKTJJERLIMVQOC-UHFFFAOYSA-N
MW516.33 g/mol
LogP3.37
Rot. Bonds6

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

4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535480) has the molecular formula C21H19BrFN7O3 and a molecular weight of 516.33 g/mol. Its IUPAC name is 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535480
Molecular FormulaC21H19BrFN7O3
Molecular Weight516.33 g/mol
Exact Mass515.07
IUPAC Name4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C21H19BrFN7O3/c22-15-3-1-14(2-4-15)21(31)27-26-19-18(30(32)33)20(25-13-24-19)29-11-9-28(10-12-29)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2,(H,27,31)(H,24,25,26)
InChIKeyPKTJJERLIMVQOC-UHFFFAOYSA-N
XLogP3.37
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536790
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536127
N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535562
4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891
N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22537717
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490887
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)pyridine-4-carbohydrazide
CID 23489617

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535480) is 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is PKTJJERLIMVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN7O3/c22-15-3-1-14(2-4-15)21(31)27-26-19-18(30(32)33)20(25-13-24-19)29-11-9-28(10-12-29)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2,(H,27,31)(H,24,25,26).
What are the key properties of 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 516.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).