2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C25H25Cl2N7O3 — CID 23483067

About 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 23483067) has the molecular formula C25H25Cl2N7O3 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• PubChem CID: 23483067
• Molecular Formula: C25H25Cl2N7O3
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.14
• IUPAC Name: 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H25Cl2N7O3/c1-16-12-19(20(14-28)17-2-4-18(26)5-3-17)21(27)13-22(16)31-24-23(34(36)37)25(30-15-29-24)33-8-6-32(7-9-33)10-11-35/h2-5,12-13,15,20,35H,6-11H2,1H3,(H,29,30,31)
• InChIKey: QPCNHAHQGLYAPV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The IUPAC name of 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 23483067) is 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

What is the SMILES notation for 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The canonical SMILES for 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-].

What is the InChIKey of 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

The InChIKey is QPCNHAHQGLYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3/c1-16-12-19(20(14-28)17-2-4-18(26)5-3-17)21(27)13-22(16)31-24-23(34(36)37)25(30-15-29-24)33-8-6-32(7-9-33)10-11-35/h2-5,12-13,15,20,35H,6-11H2,1H3,(H,29,30,31).

What are the key properties of 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?

2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 542.43 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 23483067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).