(2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

C29H37FN4O — CID 93226437

About (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

(2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (PubChem CID 93226437) has the molecular formula C29H37FN4O and a molecular weight of 476.64 g/mol. Its IUPAC name is (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
• PubChem CID: 93226437
• Molecular Formula: C29H37FN4O
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.30
• IUPAC Name: (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
• SMILES: CCCC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1
• InChI: InChI=1S/C29H37FN4O/c1-3-5-14-24(35)21-33-16-18-34(19-17-33)29-25(20-23-13-9-10-15-26(23)30)27(4-2)31-28(32-29)22-11-7-6-8-12-22/h6-13,15,24,35H,3-5,14,16-21H2,1-2H3/t24-/m1/s1
• InChIKey: FVGXYIGHHZNSGL-XMMPIXPASA-N
• XLogP: 5.11
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (CID 93226437) is (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.

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

The canonical SMILES for (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is CCCC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1.

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

The InChIKey is FVGXYIGHHZNSGL-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37FN4O/c1-3-5-14-24(35)21-33-16-18-34(19-17-33)29-25(20-23-13-9-10-15-26(23)30)27(4-2)31-28(32-29)22-11-7-6-8-12-22/h6-13,15,24,35H,3-5,14,16-21H2,1-2H3/t24-/m1/s1.

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

(2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol has a molecular weight of 476.64 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is sourced from PubChem (CID 93226437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).