(2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol

C33H38N4O2 — CID 93224597

About (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol

(2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 93224597) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• PubChem CID: 93224597
• Molecular Formula: C33H38N4O2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.30
• IUPAC Name: (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• SMILES: COCc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc(C)cc1
• InChI: InChI=1S/C33H38N4O2/c1-25-13-15-27(16-14-25)22-30-31(24-39-2)34-32(28-11-7-4-8-12-28)35-33(30)37-19-17-36(18-20-37)23-29(38)21-26-9-5-3-6-10-26/h3-16,29,38H,17-24H2,1-2H3/t29-/m1/s1
• InChIKey: LMSRUNOUTORHIM-GDLZYMKVSA-N
• XLogP: 4.91
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 93224597) is (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is COCc1nc(-c2ccccc2)nc(N2CCN(C[C@H](O)Cc3ccccc3)CC2)c1Cc1ccc(C)cc1.

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

The InChIKey is LMSRUNOUTORHIM-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-25-13-15-27(16-14-25)22-30-31(24-39-2)34-32(28-11-7-4-8-12-28)35-33(30)37-19-17-36(18-20-37)23-29(38)21-26-9-5-3-6-10-26/h3-16,29,38H,17-24H2,1-2H3/t29-/m1/s1.

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

(2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 522.69 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[6-(methoxymethyl)-5-[(4-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 93224597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).