2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H32N4O2 — CID 38030209

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 38030209) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 38030209
• Molecular Formula: C21H32N4O2
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.25
• IUPAC Name: 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H32N4O2/c1-15(2)19-12-17(16(3)11-18(19)14-26)13-20(27)24-7-9-25(10-8-24)21-22-5-4-6-23-21/h4-6,11,15,17-19,26H,7-10,12-14H2,1-3H3/t17-,18-,19-/m0/s1
• InChIKey: GZWYMNZDRJCGRY-FHWLQOOXSA-N
• XLogP: 2.36
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 38030209) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is GZWYMNZDRJCGRY-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15(2)19-12-17(16(3)11-18(19)14-26)13-20(27)24-7-9-25(10-8-24)21-22-5-4-6-23-21/h4-6,11,15,17-19,26H,7-10,12-14H2,1-3H3/t17-,18-,19-/m0/s1.

What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 372.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 38030209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).