2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one

C21H29F2N5O3 — CID 178028314

About 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one

2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one (PubChem CID 178028314) has the molecular formula C21H29F2N5O3 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one
• PubChem CID: 178028314
• Molecular Formula: C21H29F2N5O3
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.22
• IUPAC Name: 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one
• SMILES: CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.NCC=O.c1ccccc1
• InChI: InChI=1S/C13H18F2N4O2.C6H6.C2H5NO/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;1-2-4-6-5-3-1;3-1-2-4/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);1-6H;2H,1,3H2
• InChIKey: VAGZZLJBDFCDLI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one?

The IUPAC name of 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one (CID 178028314) is 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one.

What is the SMILES notation for 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one?

The canonical SMILES for 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one is CNc1cc(C(COC)N2CC(F)(F)CNC2=O)ccn1.NCC=O.c1ccccc1.

What is the InChIKey of 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one?

The InChIKey is VAGZZLJBDFCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2.C6H6.C2H5NO/c1-16-11-5-9(3-4-17-11)10(6-21-2)19-8-13(14,15)7-18-12(19)20;1-2-4-6-5-3-1;3-1-2-4/h3-5,10H,6-8H2,1-2H3,(H,16,17)(H,18,20);1-6H;2H,1,3H2.

What are the key properties of 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one?

2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one has a molecular weight of 437.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetaldehyde;benzene;5,5-difluoro-1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 178028314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).