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

C31H42N4O3 — CID 42844322

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

1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 42844322) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 42844322
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: COCc1nc(-c2ccccc2)nc(N2CCN(CC(O)COC(C)(C)C)CC2)c1Cc1ccc(C)cc1
• InChI: InChI=1S/C31H42N4O3/c1-23-11-13-24(14-12-23)19-27-28(22-37-5)32-29(25-9-7-6-8-10-25)33-30(27)35-17-15-34(16-18-35)20-26(36)21-38-31(2,3)4/h6-14,26,36H,15-22H2,1-5H3
• InChIKey: HTUDIPYQGKTKKW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 42844322) is 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

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

The canonical SMILES for 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COCc1nc(-c2ccccc2)nc(N2CCN(CC(O)COC(C)(C)C)CC2)c1Cc1ccc(C)cc1.

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

The InChIKey is HTUDIPYQGKTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-23-11-13-24(14-12-23)19-27-28(22-37-5)32-29(25-9-7-6-8-10-25)33-30(27)35-17-15-34(16-18-35)20-26(36)21-38-31(2,3)4/h6-14,26,36H,15-22H2,1-5H3.

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

1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 518.70 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 42844322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).