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

C33H38N4O3 — CID 42844421

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

1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (PubChem CID 42844421) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
• PubChem CID: 42844421
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
• SMILES: COc1ccc(OCC(O)CN2CCN(c3nc(-c4ccccc4)nc(C)c3Cc3cccc(C)c3)CC2)cc1
• InChI: InChI=1S/C33H38N4O3/c1-24-8-7-9-26(20-24)21-31-25(2)34-32(27-10-5-4-6-11-27)35-33(31)37-18-16-36(17-19-37)22-28(38)23-40-30-14-12-29(39-3)13-15-30/h4-15,20,28,38H,16-19,21-23H2,1-3H3
• InChIKey: KVWSPXDXZKMEFD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (CID 42844421) is 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is COc1ccc(OCC(O)CN2CCN(c3nc(-c4ccccc4)nc(C)c3Cc3cccc(C)c3)CC2)cc1.

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

The InChIKey is KVWSPXDXZKMEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-24-8-7-9-26(20-24)21-31-25(2)34-32(27-10-5-4-6-11-27)35-33(31)37-18-16-36(17-19-37)22-28(38)23-40-30-14-12-29(39-3)13-15-30/h4-15,20,28,38H,16-19,21-23H2,1-3H3.

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

1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 538.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42844421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).