2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

C25H19Cl2N7O2 — CID 23480759

About 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23480759) has the molecular formula C25H19Cl2N7O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23480759
• Molecular Formula: C25H19Cl2N7O2
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cccc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2[N+](=O)[O-])n1
• InChI: InChI=1S/C25H19Cl2N7O2/c1-14-10-18(19(12-28)16-6-8-17(26)9-7-16)20(27)11-21(14)32-24-23(34(35)36)25(30-13-29-24)33-22-5-3-4-15(2)31-22/h3-11,13,19H,1-2H3,(H2,29,30,31,32,33)
• InChIKey: GWEKROINTHLTKJ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile (CID 23480759) is 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cccc(Nc2ncnc(Nc3cc(Cl)c(C(C#N)c4ccc(Cl)cc4)cc3C)c2[N+](=O)[O-])n1.

What is the InChIKey of 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is GWEKROINTHLTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N7O2/c1-14-10-18(19(12-28)16-6-8-17(26)9-7-16)20(27)11-21(14)32-24-23(34(35)36)25(30-13-29-24)33-22-5-3-4-15(2)31-22/h3-11,13,19H,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 520.38 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-methyl-4-[[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23480759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).