5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine

C28H34ClIN6O2 — CID 162732555

About 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 162732555) has the molecular formula C28H34ClIN6O2 and a molecular weight of 648.98 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
• PubChem CID: 162732555
• Molecular Formula: C28H34ClIN6O2
• Molecular Weight: 648.98 g/mol
• Exact Mass: 648.15
• IUPAC Name: 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(I)CC2)ccc1Nc1ncc(Cl)c(N(CCc2ccccc2)CC2CCCO2)n1
• InChI: InChI=1S/C28H34ClIN6O2/c1-37-26-18-22(34-13-15-36(30)16-14-34)9-10-25(26)32-28-31-19-24(29)27(33-28)35(20-23-8-5-17-38-23)12-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,23H,5,8,11-17,20H2,1H3,(H,31,32,33)
• InChIKey: SBDLNLYPZKEOSO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine (CID 162732555) is 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine is COc1cc(N2CCN(I)CC2)ccc1Nc1ncc(Cl)c(N(CCc2ccccc2)CC2CCCO2)n1.

What is the InChIKey of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?

The InChIKey is SBDLNLYPZKEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClIN6O2/c1-37-26-18-22(34-13-15-36(30)16-14-34)9-10-25(26)32-28-31-19-24(29)27(33-28)35(20-23-8-5-17-38-23)12-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,18-19,23H,5,8,11-17,20H2,1H3,(H,31,32,33).

What are the key properties of 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 648.98 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[4-(4-iodopiperazin-1-yl)-2-methoxyphenyl]-4-N-(oxolan-2-ylmethyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162732555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).