4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride

C23H20ClN7O2 — CID 44529650

IUPAC4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Nc2nc(Nc3ccc(-c4ccccc4)cc3)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N7O2.ClH/c24-21(25)17-8-12-18(13-9-17)27-22-20(30(31)32)14-26-23(29-22)28-19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-14H,(H3,24,25)(H2,26,27,28,29);1H
InChIKeyOIAGPUQTLVHRHH-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.24
Rot. Bonds7

About 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride

4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride (PubChem CID 44529650) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride
PubChem CID44529650
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Nc2nc(Nc3ccc(-c4ccccc4)cc3)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N7O2.ClH/c24-21(25)17-8-12-18(13-9-17)27-22-20(30(31)32)14-26-23(29-22)28-19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-14H,(H3,24,25)(H2,26,27,28,29);1H
InChIKeyOIAGPUQTLVHRHH-UHFFFAOYSA-N
XLogP5.24
TPSA142.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride (CID 44529650) is 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Nc2nc(Nc3ccc(-c4ccccc4)cc3)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride?
The InChIKey is OIAGPUQTLVHRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2.ClH/c24-21(25)17-8-12-18(13-9-17)27-22-20(30(31)32)14-26-23(29-22)28-19-10-6-16(7-11-19)15-4-2-1-3-5-15;/h1-14H,(H3,24,25)(H2,26,27,28,29);1H.
What are the key properties of 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride?
4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride has a molecular weight of 461.91 g/mol, XLogP of 5.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-nitro-2-(4-phenylanilino)pyrimidin-4-yl]amino]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 44529650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).