2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine

C32H55ClN6O8 — CID 142016744

About 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine

2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 142016744) has the molecular formula C32H55ClN6O8 and a molecular weight of 687.28 g/mol. Its IUPAC name is 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine
• PubChem CID: 142016744
• Molecular Formula: C32H55ClN6O8
• Molecular Weight: 687.28 g/mol
• Exact Mass: 686.38
• IUPAC Name: 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine
• SMILES: CC1(C)OCC(C(CCNc2nc(Cl)nc(NCCN(C3COC(C)(C)OC3)C3COC(C)(C)OC3)n2)C2COC(C)(C)OC2)CO1
• InChI: InChI=1S/C32H55ClN6O8/c1-29(2)40-13-21(14-41-29)25(22-15-42-30(3,4)43-16-22)9-10-34-27-36-26(33)37-28(38-27)35-11-12-39(23-17-44-31(5,6)45-18-23)24-19-46-32(7,8)47-20-24/h21-25H,9-20H2,1-8H3,(H2,34,35,36,37,38)
• InChIKey: WDSOLCMPEYDZFY-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 139.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.28
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine (CID 142016744) is 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine is CC1(C)OCC(C(CCNc2nc(Cl)nc(NCCN(C3COC(C)(C)OC3)C3COC(C)(C)OC3)n2)C2COC(C)(C)OC2)CO1.

What is the InChIKey of 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine?

The InChIKey is WDSOLCMPEYDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55ClN6O8/c1-29(2)40-13-21(14-41-29)25(22-15-42-30(3,4)43-16-22)9-10-34-27-36-26(33)37-28(38-27)35-11-12-39(23-17-44-31(5,6)45-18-23)24-19-46-32(7,8)47-20-24/h21-25H,9-20H2,1-8H3,(H2,34,35,36,37,38).

What are the key properties of 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine?

2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 687.28 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]ethyl]-4-N-[3,3-bis(2,2-dimethyl-1,3-dioxan-5-yl)propyl]-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142016744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).