N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

C22H22ClN7O4 — CID 23491084

IUPACN'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22ClN7O4/c1-34-18-7-5-15(6-8-18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-11-9-28(10-12-29)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyFHGDLWJPYFUZAB-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.13
Rot. Bonds7

About N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide

N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (PubChem CID 23491084) has the molecular formula C22H22ClN7O4 and a molecular weight of 483.92 g/mol. Its IUPAC name is N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
PubChem CID23491084
Molecular FormulaC22H22ClN7O4
Molecular Weight483.92 g/mol
Exact Mass483.14
IUPAC NameN'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C22H22ClN7O4/c1-34-18-7-5-15(6-8-18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-11-9-28(10-12-29)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3,(H,27,31)(H,24,25,26)
InChIKeyFHGDLWJPYFUZAB-UHFFFAOYSA-N
XLogP3.13
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.13
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

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
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
methyl 4-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483279
N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23490913
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536503
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide (CID 23491084) is N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
The InChIKey is FHGDLWJPYFUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O4/c1-34-18-7-5-15(6-8-18)22(31)27-26-20-19(30(32)33)21(25-14-24-20)29-11-9-28(10-12-29)17-4-2-3-16(23)13-17/h2-8,13-14H,9-12H2,1H3,(H,27,31)(H,24,25,26).
What are the key properties of N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide?
N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide has a molecular weight of 483.92 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 23491084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).