3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C24H31FN4O3 — CID 143787896

About 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 143787896) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 143787896
• Molecular Formula: C24H31FN4O3
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.24
• IUPAC Name: 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1ccc(F)cc1O/N=C/C1CCN(CCc2c(C)nc3n(c2=O)CCCC3O)CC1
• InChI: InChI=1S/C24H31FN4O3/c1-16-5-6-19(25)14-22(16)32-26-15-18-7-11-28(12-8-18)13-9-20-17(2)27-23-21(30)4-3-10-29(23)24(20)31/h5-6,14-15,18,21,30H,3-4,7-13H2,1-2H3/b26-15+
• InChIKey: NXYWXVRVHOHTEN-CVKSISIWSA-N
• XLogP: 3.15
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 143787896) is 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1ccc(F)cc1O/N=C/C1CCN(CCc2c(C)nc3n(c2=O)CCCC3O)CC1.

What is the InChIKey of 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is NXYWXVRVHOHTEN-CVKSISIWSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-16-5-6-19(25)14-22(16)32-26-15-18-7-11-28(12-8-18)13-9-20-17(2)27-23-21(30)4-3-10-29(23)24(20)31/h5-6,14-15,18,21,30H,3-4,7-13H2,1-2H3/b26-15+.

What are the key properties of 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 442.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(E)-(5-fluoro-2-methylphenoxy)iminomethyl]piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 143787896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).