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

C22H22FN7O3 — CID 22535126

IUPACN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22FN7O3/c1-15-2-4-16(5-3-15)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)18-8-6-17(23)7-9-18/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyCQUBQYXMBWWURN-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.92
Rot. Bonds6

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

N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 22535126) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID22535126
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC NameN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22FN7O3/c1-15-2-4-16(5-3-15)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)18-8-6-17(23)7-9-18/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyCQUBQYXMBWWURN-UHFFFAOYSA-N
XLogP2.92
TPSA116.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.92
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'}

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Related Compounds

4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535480
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
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
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536790
4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490887
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532452
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
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 N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (CID 22535126) is N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is CQUBQYXMBWWURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-15-2-4-16(5-3-15)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)18-8-6-17(23)7-9-18/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26).
What are the key properties of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 451.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 22535126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).