1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C26H40N4O2 — CID 42844424

About 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 42844424) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 42844424
• Molecular Formula: C26H40N4O2
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.32
• IUPAC Name: 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CCc1nc(C)nc(N2CCN(CC(O)COC(C)(C)C)CC2)c1Cc1ccc(C)cc1
• InChI: InChI=1S/C26H40N4O2/c1-7-24-23(16-21-10-8-19(2)9-11-21)25(28-20(3)27-24)30-14-12-29(13-15-30)17-22(31)18-32-26(4,5)6/h8-11,22,31H,7,12-18H2,1-6H3
• InChIKey: PVBLGTCVAIPYSP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 42844424) is 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CCc1nc(C)nc(N2CCN(CC(O)COC(C)(C)C)CC2)c1Cc1ccc(C)cc1.

What is the InChIKey of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is PVBLGTCVAIPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-7-24-23(16-21-10-8-19(2)9-11-21)25(28-20(3)27-24)30-14-12-29(13-15-30)17-22(31)18-32-26(4,5)6/h8-11,22,31H,7,12-18H2,1-6H3.

What are the key properties of 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 440.63 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 42844424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).