N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide

C23H18BrN7O3 — CID 22535475

IUPACN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H18BrN7O3/c24-18-11-9-17(10-12-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-8-4-5-13-25-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28)
InChIKeyRAQJSGJVFKVAOR-UHFFFAOYSA-N
MW520.35 g/mol
LogP4.64
Rot. Bonds8

About N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide

N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 22535475) has the molecular formula C23H18BrN7O3 and a molecular weight of 520.35 g/mol. Its IUPAC name is N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID22535475
Molecular FormulaC23H18BrN7O3
Molecular Weight520.35 g/mol
Exact Mass519.07
IUPAC NameN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C23H18BrN7O3/c24-18-11-9-17(10-12-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-8-4-5-13-25-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28)
InChIKeyRAQJSGJVFKVAOR-UHFFFAOYSA-N
XLogP4.64
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.35
LogP ≤ 54.64
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 N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide 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-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22537712
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
N'-[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151774
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446

Frequently Asked Questions

What is the IUPAC name of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide (CID 22535475) is N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide is O=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is RAQJSGJVFKVAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN7O3/c24-18-11-9-17(10-12-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-8-4-5-13-25-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28).
What are the key properties of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 520.35 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 22535475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).