5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

C29H47ClN4O8 — CID 165180336

About 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine

5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 165180336) has the molecular formula C29H47ClN4O8 and a molecular weight of 615.17 g/mol. Its IUPAC name is 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 165180336
• Molecular Formula: C29H47ClN4O8
• Molecular Weight: 615.17 g/mol
• Exact Mass: 614.31
• IUPAC Name: 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCOCCOCCOCCOCCOCCCCCCCl
• InChI: InChI=1S/C29H47ClN4O8/c1-35-25-20-23(19-24-22-33-29(32)34-28(24)31)21-26(36-2)27(25)42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-6-4-3-5-7-30/h20-22H,3-19H2,1-2H3,(H4,31,32,33,34)
• InChIKey: OZCHZRTXSAQAFL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 151.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.17
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine (CID 165180336) is 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCOCCOCCOCCOCCOCCCCCCCl.

What is the InChIKey of 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is OZCHZRTXSAQAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47ClN4O8/c1-35-25-20-23(19-24-22-33-29(32)34-28(24)31)21-26(36-2)27(25)42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-6-4-3-5-7-30/h20-22H,3-19H2,1-2H3,(H4,31,32,33,34).

What are the key properties of 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine?

5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 615.17 g/mol, XLogP of 3.51, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 165180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).