1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

C29H36N4O2 — CID 83282860

About 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 83282860) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
• PubChem CID: 83282860
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
• SMILES: CCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(OC)c1
• InChI: InChI=1S/C29H36N4O2/c1-5-26-25(20-22-10-9-13-24(19-22)35-4)29(31-28(30-26)23-11-7-6-8-12-23)33-16-14-32(15-17-33)27(34)18-21(2)3/h6-13,19,21H,5,14-18,20H2,1-4H3
• InChIKey: ZWDWBIFOSMGJKI-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.00
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-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 83282860) is 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is CCc1nc(-c2ccccc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(OC)c1.

What is the InChIKey of 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?

The InChIKey is ZWDWBIFOSMGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-5-26-25(20-22-10-9-13-24(19-22)35-4)29(31-28(30-26)23-11-7-6-8-12-23)33-16-14-32(15-17-33)27(34)18-21(2)3/h6-13,19,21H,5,14-18,20H2,1-4H3.

What are the key properties of 1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?

1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 472.63 g/mol, XLogP of 5.00, 8 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-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 83282860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).