2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine

C20H26ClIN4O3 — CID 87286723

About 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine

2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine (PubChem CID 87286723) has the molecular formula C20H26ClIN4O3 and a molecular weight of 532.81 g/mol. Its IUPAC name is 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
• PubChem CID: 87286723
• Molecular Formula: C20H26ClIN4O3
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine
• SMILES: CCOc1cc(CN2CCC(Nc3ccnc(Cl)n3)CC2)cc(OCOC)c1I
• InChI: InChI=1S/C20H26ClIN4O3/c1-3-28-16-10-14(11-17(19(16)22)29-13-27-2)12-26-8-5-15(6-9-26)24-18-4-7-23-20(21)25-18/h4,7,10-11,15H,3,5-6,8-9,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: WMNHDJNWLJHQPA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine?

The IUPAC name of 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine (CID 87286723) is 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3ccnc(Cl)n3)CC2)cc(OCOC)c1I.

What is the InChIKey of 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine?

The InChIKey is WMNHDJNWLJHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClIN4O3/c1-3-28-16-10-14(11-17(19(16)22)29-13-27-2)12-26-8-5-15(6-9-26)24-18-4-7-23-20(21)25-18/h4,7,10-11,15H,3,5-6,8-9,12-13H2,1-2H3,(H,23,24,25).

What are the key properties of 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine?

2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 532.81 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[[3-ethoxy-4-iodo-5-(methoxymethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 87286723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).