1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

C27H32ClFN4O2 — CID 46029720

About 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol

1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 46029720) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
• PubChem CID: 46029720
• Molecular Formula: C27H32ClFN4O2
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
• SMILES: CCc1nc(C)nc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H32ClFN4O2/c1-3-26-25(16-20-4-6-21(28)7-5-20)27(31-19(2)30-26)33-14-12-32(13-15-33)17-23(34)18-35-24-10-8-22(29)9-11-24/h4-11,23,34H,3,12-18H2,1-2H3
• InChIKey: CUEPAELCFMLICB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol (CID 46029720) is 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol.

What is the SMILES notation for 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The canonical SMILES for 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is CCc1nc(C)nc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)c1Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

The InChIKey is CUEPAELCFMLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-3-26-25(16-20-4-6-21(28)7-5-20)27(31-19(2)30-26)33-14-12-32(13-15-33)17-23(34)18-35-24-10-8-22(29)9-11-24/h4-11,23,34H,3,12-18H2,1-2H3.

What are the key properties of 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol?

1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 499.03 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 46029720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).