4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine

C32H38Cl2N6O2 — CID 172511364

About 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine

4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine (PubChem CID 172511364) has the molecular formula C32H38Cl2N6O2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine
• PubChem CID: 172511364
• Molecular Formula: C32H38Cl2N6O2
• Molecular Weight: 609.60 g/mol
• Exact Mass: 608.24
• IUPAC Name: 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine
• SMILES: [C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCNCC5)CC4)n3)cc2)cc(Cl)c1OCCCl
• InChI: InChI=1S/C32H38Cl2N6O2/c1-32(2,24-20-28(34)30(41-19-11-33)29(21-24)35-3)23-4-6-27(7-5-23)42-22-25-8-14-37-31(38-25)40-17-15-39(16-18-40)26-9-12-36-13-10-26/h4-8,14,20-21,26,36H,9-13,15-19,22H2,1-2H3
• InChIKey: OANKVQUVRWGDPS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine?

The IUPAC name of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine (CID 172511364) is 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine.

What is the SMILES notation for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine?

The canonical SMILES for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine is [C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCNCC5)CC4)n3)cc2)cc(Cl)c1OCCCl.

What is the InChIKey of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine?

The InChIKey is OANKVQUVRWGDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N6O2/c1-32(2,24-20-28(34)30(41-19-11-33)29(21-24)35-3)23-4-6-27(7-5-23)42-22-25-8-14-37-31(38-25)40-17-15-39(16-18-40)26-9-12-36-13-10-26/h4-8,14,20-21,26,36H,9-13,15-19,22H2,1-2H3.

What are the key properties of 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine?

4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine has a molecular weight of 609.60 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 172511364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).