7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

C37H38N8O2 — CID 157433400

About 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one

7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 157433400) has the molecular formula C37H38N8O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 157433400
• Molecular Formula: C37H38N8O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.31
• IUPAC Name: 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
• SMILES: C[C@H]1CN(c2ccc3nc(-c4ccccc4)cc(=O)n3c2)CCN1.O=c1cc(-c2ccccc2)nc2ccc(N3CCNCC3)cn12
• InChI: InChI=1S/C19H20N4O.C18H18N4O/c1-14-12-22(10-9-20-14)16-7-8-18-21-17(11-19(24)23(18)13-16)15-5-3-2-4-6-15;23-18-12-16(14-4-2-1-3-5-14)20-17-7-6-15(13-22(17)18)21-10-8-19-9-11-21/h2-8,11,13-14,20H,9-10,12H2,1H3;1-7,12-13,19H,8-11H2/t14-;/m0./s1
• InChIKey: BQUUOSUBYOAXHD-UQKRIMTDSA-N
• XLogP: 3.93
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 157433400) is 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is C[C@H]1CN(c2ccc3nc(-c4ccccc4)cc(=O)n3c2)CCN1.O=c1cc(-c2ccccc2)nc2ccc(N3CCNCC3)cn12.

What is the InChIKey of 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is BQUUOSUBYOAXHD-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H20N4O.C18H18N4O/c1-14-12-22(10-9-20-14)16-7-8-18-21-17(11-19(24)23(18)13-16)15-5-3-2-4-6-15;23-18-12-16(14-4-2-1-3-5-14)20-17-7-6-15(13-22(17)18)21-10-8-19-9-11-21/h2-8,11,13-14,20H,9-10,12H2,1H3;1-7,12-13,19H,8-11H2/t14-;/m0./s1.

What are the key properties of 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one?

7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 626.77 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157433400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).