methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C23H23N7O4 — CID 22529128

IUPACmethyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N7O4/c1-34-23(31)16-11-13-29(14-12-16)22-20(30(32)33)21(24-15-25-22)26-17-7-9-19(10-8-17)28-27-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)/b28-27+
InChIKeyQYPHKCXSRTUEDN-BYYHNAKLSA-N
MW461.48 g/mol
LogP4.93
Rot. Bonds7

About methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 22529128) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID22529128
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Namemethyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C23H23N7O4/c1-34-23(31)16-11-13-29(14-12-16)22-20(30(32)33)21(24-15-25-22)26-17-7-9-19(10-8-17)28-27-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)/b28-27+
InChIKeyQYPHKCXSRTUEDN-BYYHNAKLSA-N
XLogP4.93
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 1-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 22538532
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
1-[6-(4-cyclohexylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107687
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715
1-[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22533896
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
6-(4-benzylpiperidin-1-yl)-N-(4-ethylphenyl)-5-nitropyrimidin-4-amine
CID 23482837

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 22529128) is methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(Nc3ccc(/N=N/c4ccccc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is QYPHKCXSRTUEDN-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-34-23(31)16-11-13-29(14-12-16)22-20(30(32)33)21(24-15-25-22)26-17-7-9-19(10-8-17)28-27-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)/b28-27+.
What are the key properties of methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 22529128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).