3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

C25H30N6O3 — CID 121107071

About 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one

3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 121107071) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• PubChem CID: 121107071
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
• SMILES: CCOc1ccc(-c2cc(N3CCN(C(=O)Cn4cnc(C(C)C)cc4=O)CC3)ncn2)cc1
• InChI: InChI=1S/C25H30N6O3/c1-4-34-20-7-5-19(6-8-20)22-13-23(27-16-26-22)29-9-11-30(12-10-29)25(33)15-31-17-28-21(18(2)3)14-24(31)32/h5-8,13-14,16-18H,4,9-12,15H2,1-3H3
• InChIKey: WVVBZBSXGFOWPS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The IUPAC name of 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one (CID 121107071) is 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The canonical SMILES for 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is CCOc1ccc(-c2cc(N3CCN(C(=O)Cn4cnc(C(C)C)cc4=O)CC3)ncn2)cc1.

What is the InChIKey of 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

The InChIKey is WVVBZBSXGFOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-4-34-20-7-5-19(6-8-20)22-13-23(27-16-26-22)29-9-11-30(12-10-29)25(33)15-31-17-28-21(18(2)3)14-24(31)32/h5-8,13-14,16-18H,4,9-12,15H2,1-3H3.

What are the key properties of 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one?

3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 462.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 121107071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).