1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

C27H31FN4O2 — CID 1029941

About 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 1029941) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 1029941
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: CCc1nc(C)nc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c1Cc1cccc(F)c1
• InChI: InChI=1S/C27H31FN4O2/c1-4-25-24(17-21-6-5-7-22(28)16-21)27(30-19(2)29-25)32-14-12-31(13-15-32)26(33)18-20-8-10-23(34-3)11-9-20/h5-11,16H,4,12-15,17-18H2,1-3H3
• InChIKey: QSQUUTAEKMOHNT-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 1029941) is 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone.

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

The canonical SMILES for 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is CCc1nc(C)nc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)c1Cc1cccc(F)c1.

What is the InChIKey of 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is QSQUUTAEKMOHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-4-25-24(17-21-6-5-7-22(28)16-21)27(30-19(2)29-25)32-14-12-31(13-15-32)26(33)18-20-8-10-23(34-3)11-9-20/h5-11,16H,4,12-15,17-18H2,1-3H3.

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

1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 462.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1029941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).