1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione

C30H27BrFN3O5 — CID 58148044

About 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione

1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione (PubChem CID 58148044) has the molecular formula C30H27BrFN3O5 and a molecular weight of 608.46 g/mol. Its IUPAC name is 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione.

Molecular Properties

• Compound Name: 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione
• PubChem CID: 58148044
• Molecular Formula: C30H27BrFN3O5
• Molecular Weight: 608.46 g/mol
• Exact Mass: 607.11
• IUPAC Name: 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione
• SMILES: O=C(CCC(=O)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1
• InChI: InChI=1S/C30H27BrFN3O5/c31-25-17-23(34-12-14-39-15-13-34)18-35-29(25)33-27(28(30(35)38)40-19-21-4-2-1-3-5-21)26(37)11-10-24(36)16-20-6-8-22(32)9-7-20/h1-9,17-18H,10-16,19H2
• InChIKey: JAKMUWXYDUGEPT-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.46
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione?

The IUPAC name of 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione (CID 58148044) is 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione.

What is the SMILES notation for 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione?

The canonical SMILES for 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione is O=C(CCC(=O)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1OCc1ccccc1)Cc1ccc(F)cc1.

What is the InChIKey of 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione?

The InChIKey is JAKMUWXYDUGEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN3O5/c31-25-17-23(34-12-14-39-15-13-34)18-35-29(25)33-27(28(30(35)38)40-19-21-4-2-1-3-5-21)26(37)11-10-24(36)16-20-6-8-22(32)9-7-20/h1-9,17-18H,10-16,19H2.

What are the key properties of 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione?

1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione has a molecular weight of 608.46 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione is sourced from PubChem (CID 58148044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).