(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

C25H38N4O2 — CID 93226293

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

(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 93226293) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93226293
• Molecular Formula: C25H38N4O2
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.30
• IUPAC Name: (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
• SMILES: CCc1nc(C)nc(N2CCN(C[C@@H](O)COC(C)C)CC2)c1Cc1ccc(C)cc1
• InChI: InChI=1S/C25H38N4O2/c1-6-24-23(15-21-9-7-19(4)8-10-21)25(27-20(5)26-24)29-13-11-28(12-14-29)16-22(30)17-31-18(2)3/h7-10,18,22,30H,6,11-17H2,1-5H3/t22-/m1/s1
• InChIKey: UUQRNWNHFPCTDU-JOCHJYFZSA-N
• XLogP: 3.15
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (CID 93226293) is (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is CCc1nc(C)nc(N2CCN(C[C@@H](O)COC(C)C)CC2)c1Cc1ccc(C)cc1.

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

The InChIKey is UUQRNWNHFPCTDU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-6-24-23(15-21-9-7-19(4)8-10-21)25(27-20(5)26-24)29-13-11-28(12-14-29)16-22(30)17-31-18(2)3/h7-10,18,22,30H,6,11-17H2,1-5H3/t22-/m1/s1.

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

(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 426.61 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93226293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).