N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

C22H22FN7O4 — CID 22536127

IUPACN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN7O4/c1-34-18-5-3-2-4-17(18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)16-8-6-15(23)7-9-16/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyRPUSMYKASGQDQF-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.62
Rot. Bonds7

About N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide

N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (PubChem CID 22536127) has the molecular formula C22H22FN7O4 and a molecular weight of 467.46 g/mol. Its IUPAC name is N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
PubChem CID22536127
Molecular FormulaC22H22FN7O4
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC NameN'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
SMILESCOc1ccccc1C(=O)NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN7O4/c1-34-18-5-3-2-4-17(18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)16-8-6-15(23)7-9-16/h2-9,14H,10-13H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyRPUSMYKASGQDQF-UHFFFAOYSA-N
XLogP2.62
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23491258
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535126
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490887
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536790
4-bromo-N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535480
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536125
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
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]-2-phenylacetohydrazide
CID 23490913
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The IUPAC name of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide (CID 22536127) is N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The canonical SMILES for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNc1ncnc(N2CCN(c3ccc(F)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide?
The InChIKey is RPUSMYKASGQDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4/c1-34-18-5-3-2-4-17(18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-12-10-28(11-13-29)16-8-6-15(23)7-9-16/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]-2-methoxybenzohydrazide?
N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide has a molecular weight of 467.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide is sourced from PubChem (CID 22536127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).