(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

C28H36N4O2 — CID 93226245

About (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 93226245) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 93226245
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
• SMILES: Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C[C@@H](O)COc3ccccc3C)CC2)cc1
• InChI: InChI=1S/C28H36N4O2/c1-20-9-11-24(12-10-20)17-26-22(3)29-23(4)30-28(26)32-15-13-31(14-16-32)18-25(33)19-34-27-8-6-5-7-21(27)2/h5-12,25,33H,13-19H2,1-4H3/t25-/m1/s1
• InChIKey: UNLTWTTYAHHYRP-RUZDIDTESA-N
• XLogP: 3.86
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 93226245) is (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C[C@@H](O)COc3ccccc3C)CC2)cc1.

What is the InChIKey of (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?

The InChIKey is UNLTWTTYAHHYRP-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20-9-11-24(12-10-20)17-26-22(3)29-23(4)30-28(26)32-15-13-31(14-16-32)18-25(33)19-34-27-8-6-5-7-21(27)2/h5-12,25,33H,13-19H2,1-4H3/t25-/m1/s1.

What are the key properties of (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol?

(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 460.62 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 93226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).