(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol

C23H33FN4O — CID 93226406

About (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol

(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol (PubChem CID 93226406) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol
• PubChem CID: 93226406
• Molecular Formula: C23H33FN4O
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.26
• IUPAC Name: (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol
• SMILES: CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1
• InChI: InChI=1S/C23H33FN4O/c1-4-8-19(29)16-27-11-13-28(14-12-27)23-20(22(5-2)25-17(3)26-23)15-18-9-6-7-10-21(18)24/h6-7,9-10,19,29H,4-5,8,11-16H2,1-3H3/t19-/m0/s1
• InChIKey: IBBWTZACTQOCOW-IBGZPJMESA-N
• XLogP: 3.36
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol?

The IUPAC name of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol (CID 93226406) is (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol.

What is the SMILES notation for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol?

The canonical SMILES for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol is CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1.

What is the InChIKey of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol?

The InChIKey is IBBWTZACTQOCOW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33FN4O/c1-4-8-19(29)16-27-11-13-28(14-12-27)23-20(22(5-2)25-17(3)26-23)15-18-9-6-7-10-21(18)24/h6-7,9-10,19,29H,4-5,8,11-16H2,1-3H3/t19-/m0/s1.

What are the key properties of (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol?

(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol has a molecular weight of 400.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol is sourced from PubChem (CID 93226406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).