1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C29H35N5O5 — CID 85472931

About 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472931) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 85472931
• Molecular Formula: C29H35N5O5
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.26
• IUPAC Name: 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
• InChI: InChI=1S/C29H35N5O5/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33)
• InChIKey: GFKACJIJFWVQJK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 118.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 85472931) is 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1.

What is the InChIKey of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is GFKACJIJFWVQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33).

What are the key properties of 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 533.63 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 85472931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).