5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine

C26H29ClN8O — CID 91412739

About 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine

5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine (PubChem CID 91412739) has the molecular formula C26H29ClN8O and a molecular weight of 505.03 g/mol. Its IUPAC name is 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine
• PubChem CID: 91412739
• Molecular Formula: C26H29ClN8O
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.22
• IUPAC Name: 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine
• SMILES: CCc1nc(Nc2ncc(CNc3c(C)cccc3Cl)o2)nc(N2CCN(c3ccccc3)CC2)n1
• InChI: InChI=1S/C26H29ClN8O/c1-3-22-30-24(32-25(31-22)35-14-12-34(13-15-35)19-9-5-4-6-10-19)33-26-29-17-20(36-26)16-28-23-18(2)8-7-11-21(23)27/h4-11,17,28H,3,12-16H2,1-2H3,(H,29,30,31,32,33)
• InChIKey: DYEDNKSODAETMW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine?

The IUPAC name of 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine (CID 91412739) is 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine.

What is the SMILES notation for 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine?

The canonical SMILES for 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine is CCc1nc(Nc2ncc(CNc3c(C)cccc3Cl)o2)nc(N2CCN(c3ccccc3)CC2)n1.

What is the InChIKey of 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine?

The InChIKey is DYEDNKSODAETMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O/c1-3-22-30-24(32-25(31-22)35-14-12-34(13-15-35)19-9-5-4-6-10-19)33-26-29-17-20(36-26)16-28-23-18(2)8-7-11-21(23)27/h4-11,17,28H,3,12-16H2,1-2H3,(H,29,30,31,32,33).

What are the key properties of 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine?

5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine has a molecular weight of 505.03 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-methylanilino)methyl]-N-[4-ethyl-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-oxazol-2-amine is sourced from PubChem (CID 91412739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).