1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone

C22H34N4O — CID 155741253

About 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone

1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (PubChem CID 155741253) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
• PubChem CID: 155741253
• Molecular Formula: C22H34N4O
• Molecular Weight: 370.54 g/mol
• Exact Mass: 370.27
• IUPAC Name: 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
• SMILES: CC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2C)CC1
• InChI: InChI=1S/C22H34N4O/c1-14(2)25-12-19-9-10-20(13-25)26(19)22-23-11-21(15(3)24-22)18-7-5-17(6-8-18)16(4)27/h11,14,17-20H,5-10,12-13H2,1-4H3
• InChIKey: JUEUANWIMBIQLF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?

The IUPAC name of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (CID 155741253) is 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.

What is the SMILES notation for 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?

The canonical SMILES for 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone is CC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2C)CC1.

What is the InChIKey of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?

The InChIKey is JUEUANWIMBIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-14(2)25-12-19-9-10-20(13-25)26(19)22-23-11-21(15(3)24-22)18-7-5-17(6-8-18)16(4)27/h11,14,17-20H,5-10,12-13H2,1-4H3.

What are the key properties of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?

1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone has a molecular weight of 370.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone is sourced from PubChem (CID 155741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).