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

C29H38N4O2 — CID 46029643

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

1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46029643) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 46029643
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)COCC(C)C)CC2)c1Cc1ccccc1
• InChI: InChI=1S/C29H38N4O2/c1-22(2)20-35-21-26(34)19-32-14-16-33(17-15-32)29-27(18-24-10-6-4-7-11-24)23(3)30-28(31-29)25-12-8-5-9-13-25/h4-13,22,26,34H,14-21H2,1-3H3
• InChIKey: KJXALXQHGQOCGI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol (CID 46029643) is 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol.

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

The canonical SMILES for 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol is Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)COCC(C)C)CC2)c1Cc1ccccc1.

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

The InChIKey is KJXALXQHGQOCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-22(2)20-35-21-26(34)19-32-14-16-33(17-15-32)29-27(18-24-10-6-4-7-11-24)23(3)30-28(31-29)25-12-8-5-9-13-25/h4-13,22,26,34H,14-21H2,1-3H3.

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

1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 474.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46029643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).