6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane

C19H27Cl2N5O — CID 142875975

About 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane

6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane (PubChem CID 142875975) has the molecular formula C19H27Cl2N5O and a molecular weight of 412.37 g/mol. Its IUPAC name is 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane.

Molecular Properties

• Compound Name: 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
• PubChem CID: 142875975
• Molecular Formula: C19H27Cl2N5O
• Molecular Weight: 412.37 g/mol
• Exact Mass: 411.16
• IUPAC Name: 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
• SMILES: CC.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1Cl
• InChI: InChI=1S/C17H21Cl2N5O.C2H6/c1-25-14-9-8-12(10-13(14)18)21-17-23-15(19)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2/h8-11H,2-7H2,1H3,(H2,20,21,22,23,24);1-2H3
• InChIKey: BWJCCEOXODZLLW-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.37
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane?

The IUPAC name of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane (CID 142875975) is 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane.

What is the SMILES notation for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane?

The canonical SMILES for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane is CC.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1Cl.

What is the InChIKey of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane?

The InChIKey is BWJCCEOXODZLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O.C2H6/c1-25-14-9-8-12(10-13(14)18)21-17-23-15(19)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2/h8-11H,2-7H2,1H3,(H2,20,21,22,23,24);1-2H3.

What are the key properties of 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane?

6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane has a molecular weight of 412.37 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane is sourced from PubChem (CID 142875975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).