6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C24H40N8 — CID 126560979

About 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 126560979) has the molecular formula C24H40N8 and a molecular weight of 440.64 g/mol. Its IUPAC name is 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

• Compound Name: 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
• PubChem CID: 126560979
• Molecular Formula: C24H40N8
• Molecular Weight: 440.64 g/mol
• Exact Mass: 440.34
• IUPAC Name: 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
• SMILES: C1CCC(C2CCN(CC3CCNC4=NCCCN43)C3=NCCCN32)N2CCCN=C2C1
• InChI: InChI=1S/C24H40N8/c1-2-7-22-25-10-3-15-31(22)20(6-1)21-9-17-29(24-28-12-5-16-32(21)24)18-19-8-13-27-23-26-11-4-14-30(19)23/h19-21H,1-18H2,(H,26,27)
• InChIKey: GFESLACSBZIYQS-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 62.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.64
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The IUPAC name of 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 126560979) is 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

What is the SMILES notation for 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The canonical SMILES for 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC(C2CCN(CC3CCNC4=NCCCN43)C3=NCCCN32)N2CCCN=C2C1.

What is the InChIKey of 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

The InChIKey is GFESLACSBZIYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8/c1-2-7-22-25-10-3-15-31(22)20(6-1)21-9-17-29(24-28-12-5-16-32(21)24)18-19-8-13-27-23-26-11-4-14-30(19)23/h19-21H,1-18H2,(H,26,27).

What are the key properties of 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?

6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 440.64 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-6-ylmethyl)-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-4-yl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 126560979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).