(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol

C27H32ClFN4O — CID 93226440

About (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol

(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 93226440) has the molecular formula C27H32ClFN4O and a molecular weight of 483.03 g/mol. Its IUPAC name is (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• PubChem CID: 93226440
• Molecular Formula: C27H32ClFN4O
• Molecular Weight: 483.03 g/mol
• Exact Mass: 482.22
• IUPAC Name: (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• SMILES: CCc1nc(C)nc(N2CCN(C[C@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H32ClFN4O/c1-3-26-23(17-22-24(28)10-7-11-25(22)29)27(31-19(2)30-26)33-14-12-32(13-15-33)18-21(34)16-20-8-5-4-6-9-20/h4-11,21,34H,3,12-18H2,1-2H3/t21-/m1/s1
• InChIKey: GSHKNAWEKWXRGS-OAQYLSRUSA-N
• XLogP: 4.46
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol?

The IUPAC name of (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 93226440) is (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

What is the SMILES notation for (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol?

The canonical SMILES for (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is CCc1nc(C)nc(N2CCN(C[C@H](O)Cc3ccccc3)CC2)c1Cc1c(F)cccc1Cl.

What is the InChIKey of (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol?

The InChIKey is GSHKNAWEKWXRGS-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32ClFN4O/c1-3-26-23(17-22-24(28)10-7-11-25(22)29)27(31-19(2)30-26)33-14-12-32(13-15-33)18-21(34)16-20-8-5-4-6-9-20/h4-11,21,34H,3,12-18H2,1-2H3/t21-/m1/s1.

What are the key properties of (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol?

(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 483.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 93226440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).