1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C22H31N5O2 — CID 55821662

About 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 55821662) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• PubChem CID: 55821662
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• SMILES: CCc1c(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)[nH]c(C)c1C(C)=O
• InChI: InChI=1S/C22H31N5O2/c1-7-17-19(16(6)28)15(5)24-20(17)22(29)27-10-8-26(9-11-27)18-12-14(4)23-21(25-18)13(2)3/h12-13,24H,7-11H2,1-6H3
• InChIKey: NTQNSHIXRQEPIG-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 55821662) is 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCc1c(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)[nH]c(C)c1C(C)=O.

What is the InChIKey of 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The InChIKey is NTQNSHIXRQEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-7-17-19(16(6)28)15(5)24-20(17)22(29)27-10-8-26(9-11-27)18-12-14(4)23-21(25-18)13(2)3/h12-13,24H,7-11H2,1-6H3.

What are the key properties of 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-ethyl-2-methyl-5-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 55821662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).