(2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

C29H38N4O — CID 93225984

About (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

(2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (PubChem CID 93225984) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
• PubChem CID: 93225984
• Molecular Formula: C29H38N4O
• Molecular Weight: 458.65 g/mol
• Exact Mass: 458.30
• IUPAC Name: (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
• SMILES: CCCC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2C)CC1
• InChI: InChI=1S/C29H38N4O/c1-4-5-15-26(34)21-32-16-18-33(19-17-32)29-27(20-25-14-10-9-11-22(25)2)23(3)30-28(31-29)24-12-7-6-8-13-24/h6-14,26,34H,4-5,15-21H2,1-3H3/t26-/m0/s1
• InChIKey: LGCKSLLFIKQMIX-SANMLTNESA-N
• XLogP: 5.02
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (CID 93225984) is (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.

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

The canonical SMILES for (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is CCCC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2C)CC1.

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

The InChIKey is LGCKSLLFIKQMIX-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N4O/c1-4-5-15-26(34)21-32-16-18-33(19-17-32)29-27(20-25-14-10-9-11-22(25)2)23(3)30-28(31-29)24-12-7-6-8-13-24/h6-14,26,34H,4-5,15-21H2,1-3H3/t26-/m0/s1.

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

(2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol has a molecular weight of 458.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is sourced from PubChem (CID 93225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).