5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine

C21H15ClN8O2 — CID 167410071

IUPAC5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine
SMILESNc1nc(-c2ccncc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H15ClN8O2/c22-16-12-15(30(31)32)6-7-17(16)28-29-18-19(23)26-20(13-8-10-24-11-9-13)27-21(18)25-14-4-2-1-3-5-14/h1-12H,(H3,23,25,26,27)/b29-28+
InChIKeyUCWYGIKNOLNWFK-ZQHSETAFSA-N
MW446.86 g/mol
LogP5.84
Rot. Bonds6

About 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine

5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 167410071) has the molecular formula C21H15ClN8O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine
PubChem CID167410071
Molecular FormulaC21H15ClN8O2
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine
SMILESNc1nc(-c2ccncc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C21H15ClN8O2/c22-16-12-15(30(31)32)6-7-17(16)28-29-18-19(23)26-20(13-8-10-24-11-9-13)27-21(18)25-14-4-2-1-3-5-14/h1-12H,(H3,23,25,26,27)/b29-28+
InChIKeyUCWYGIKNOLNWFK-ZQHSETAFSA-N
XLogP5.84
TPSA144.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.84
H-Bond Donors ≤ 52
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'}

Analyze 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine (CID 167410071) is 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine is Nc1nc(-c2ccncc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is UCWYGIKNOLNWFK-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H15ClN8O2/c22-16-12-15(30(31)32)6-7-17(16)28-29-18-19(23)26-20(13-8-10-24-11-9-13)27-21(18)25-14-4-2-1-3-5-14/h1-12H,(H3,23,25,26,27)/b29-28+.
What are the key properties of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?
5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 446.86 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 167410071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).