benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate

C20H27N7O3 — CID 122254330

About benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate

benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 122254330) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 122254330
• Molecular Formula: C20H27N7O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.22
• IUPAC Name: benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate
• SMILES: CN(C)c1nc(CNC(=O)CNC(=O)OCc2ccccc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C20H27N7O3/c1-26(2)18-23-16(24-19(25-18)27-10-6-7-11-27)12-21-17(28)13-22-20(29)30-14-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,21,28)(H,22,29)
• InChIKey: KTQZENSODDVBRV-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate (CID 122254330) is benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate is CN(C)c1nc(CNC(=O)CNC(=O)OCc2ccccc2)nc(N2CCCC2)n1.

What is the InChIKey of benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate?

The InChIKey is KTQZENSODDVBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-26(2)18-23-16(24-19(25-18)27-10-6-7-11-27)12-21-17(28)13-22-20(29)30-14-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,21,28)(H,22,29).

What are the key properties of benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate?

benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 413.48 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).