4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

C20H28N6 — CID 22542749

About 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine

4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (PubChem CID 22542749) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• PubChem CID: 22542749
• Molecular Formula: C20H28N6
• Molecular Weight: 352.49 g/mol
• Exact Mass: 352.24
• IUPAC Name: 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine
• SMILES: CC1(C)CC2CC(C)(CN2c2ncnc(NCc3cccnc3)c2N)C1
• InChI: InChI=1S/C20H28N6/c1-19(2)7-15-8-20(3,11-19)12-26(15)18-16(21)17(24-13-25-18)23-10-14-5-4-6-22-9-14/h4-6,9,13,15H,7-8,10-12,21H2,1-3H3,(H,23,24,25)
• InChIKey: KGYQJPMADRIYDD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The IUPAC name of 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine (CID 22542749) is 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is CC1(C)CC2CC(C)(CN2c2ncnc(NCc3cccnc3)c2N)C1.

What is the InChIKey of 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

The InChIKey is KGYQJPMADRIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-19(2)7-15-8-20(3,11-19)12-26(15)18-16(21)17(24-13-25-18)23-10-14-5-4-6-22-9-14/h4-6,9,13,15H,7-8,10-12,21H2,1-3H3,(H,23,24,25).

What are the key properties of 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine?

4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine has a molecular weight of 352.49 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(pyridin-3-ylmethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).