6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

C27H26N8O2 — CID 23491204

IUPAC6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26N8O2/c36-35(37)25-26(30-22-11-13-24(14-12-22)32-31-23-9-5-2-6-10-23)28-20-29-27(25)34-17-15-33(16-18-34)19-21-7-3-1-4-8-21/h1-14,20H,15-19H2,(H,28,29,30)/b32-31+
InChIKeyLHNDLXVILCRCID-QNEJGDQOSA-N
MW494.56 g/mol
LogP5.87
Rot. Bonds8

About 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (PubChem CID 23491204) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
PubChem CID23491204
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26N8O2/c36-35(37)25-26(30-22-11-13-24(14-12-22)32-31-23-9-5-2-6-10-23)28-20-29-27(25)34-17-15-33(16-18-34)19-21-7-3-1-4-8-21/h1-14,20H,15-19H2,(H,28,29,30)/b32-31+
InChIKeyLHNDLXVILCRCID-QNEJGDQOSA-N
XLogP5.87
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529117
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
6-(4-benzylpiperazin-1-yl)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidin-4-amine
CID 23491326
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
2-[[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3706918
6-(benzimidazol-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529153
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine (CID 23491204) is 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
The InChIKey is LHNDLXVILCRCID-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H26N8O2/c36-35(37)25-26(30-22-11-13-24(14-12-22)32-31-23-9-5-2-6-10-23)28-20-29-27(25)34-17-15-33(16-18-34)19-21-7-3-1-4-8-21/h1-14,20H,15-19H2,(H,28,29,30)/b32-31+.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine has a molecular weight of 494.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23491204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).