3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one

C30H38N6O3 — CID 139414729

About 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one (PubChem CID 139414729) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
• PubChem CID: 139414729
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one
• SMILES: CC(CC(=O)N1CCC(O)(Cn2cnc(N3CCN(Cc4ccccn4)CC3)cc2=O)CC1)c1ccccc1
• InChI: InChI=1S/C30H38N6O3/c1-24(25-7-3-2-4-8-25)19-28(37)35-13-10-30(39,11-14-35)22-36-23-32-27(20-29(36)38)34-17-15-33(16-18-34)21-26-9-5-6-12-31-26/h2-9,12,20,23-24,39H,10-11,13-19,21-22H2,1H3
• InChIKey: VEFOCJWDURIQPH-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?

The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one (CID 139414729) is 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(N3CCN(Cc4ccccn4)CC3)cc2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?

The InChIKey is VEFOCJWDURIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-24(25-7-3-2-4-8-25)19-28(37)35-13-10-30(39,11-14-35)22-36-23-32-27(20-29(36)38)34-17-15-33(16-18-34)21-26-9-5-6-12-31-26/h2-9,12,20,23-24,39H,10-11,13-19,21-22H2,1H3.

What are the key properties of 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one?

3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one has a molecular weight of 530.67 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 139414729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).