1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea

C28H42ClN7O6 — CID 161355148

About 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea

1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea (PubChem CID 161355148) has the molecular formula C28H42ClN7O6 and a molecular weight of 608.14 g/mol. Its IUPAC name is 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea
• PubChem CID: 161355148
• Molecular Formula: C28H42ClN7O6
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea
• SMILES: [H]/N=C(\CCCCCc1ccc(OCCOCCNC(=O)NCCOCCOC)cc1)CC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C28H42ClN7O6/c1-39-15-16-40-13-11-33-28(38)34-12-14-41-17-18-42-22-9-7-20(8-10-22)5-3-2-4-6-21(30)19-23(37)24-26(31)36-27(32)25(29)35-24/h7-10,30H,2-6,11-19H2,1H3,(H4,31,32,36)(H2,33,34,38)/b30-21+
• InChIKey: BIMKOPVDTKQMQU-MWAVMZGNSA-N
• XLogP: 3.05
• TPSA: 196.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The IUPAC name of 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea (CID 161355148) is 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea.

What is the SMILES notation for 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The canonical SMILES for 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea is [H]/N=C(\CCCCCc1ccc(OCCOCCNC(=O)NCCOCCOC)cc1)CC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The InChIKey is BIMKOPVDTKQMQU-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H42ClN7O6/c1-39-15-16-40-13-11-33-28(38)34-12-14-41-17-18-42-22-9-7-20(8-10-22)5-3-2-4-6-21(30)19-23(37)24-26(31)36-27(32)25(29)35-24/h7-10,30H,2-6,11-19H2,1H3,(H4,31,32,36)(H2,33,34,38)/b30-21+.

What are the key properties of 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea has a molecular weight of 608.14 g/mol, XLogP of 3.05, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethyl]urea is sourced from PubChem (CID 161355148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).