2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine

C28H28Cl2N6O3 — CID 54086158

About 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine

2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine (PubChem CID 54086158) has the molecular formula C28H28Cl2N6O3 and a molecular weight of 567.48 g/mol. Its IUPAC name is 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
• PubChem CID: 54086158
• Molecular Formula: C28H28Cl2N6O3
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
• SMILES: Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCN(c5ncccn5)CC4)cc3)O2)c(Cl)c1
• InChI: InChI=1S/C28H28Cl2N6O3/c29-21-2-7-25(26(30)16-21)28(19-34-11-10-31-20-34)38-18-24(39-28)17-37-23-5-3-22(4-6-23)35-12-14-36(15-13-35)27-32-8-1-9-33-27/h1-11,16,20,24H,12-15,17-19H2/t24-,28-/m1/s1
• InChIKey: MQPNVFYPLPSTLC-UFHPHHKVSA-N
• XLogP: 4.65
• TPSA: 77.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine?

The IUPAC name of 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine (CID 54086158) is 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine.

What is the SMILES notation for 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine?

The canonical SMILES for 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine is Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCN(c5ncccn5)CC4)cc3)O2)c(Cl)c1.

What is the InChIKey of 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine?

The InChIKey is MQPNVFYPLPSTLC-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3/c29-21-2-7-25(26(30)16-21)28(19-34-11-10-31-20-34)38-18-24(39-28)17-37-23-5-3-22(4-6-23)35-12-14-36(15-13-35)27-32-8-1-9-33-27/h1-11,16,20,24H,12-15,17-19H2/t24-,28-/m1/s1.

What are the key properties of 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine?

2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine has a molecular weight of 567.48 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 54086158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).