4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one

C24H36N4O — CID 142949543

About 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one

4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one (PubChem CID 142949543) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one
• PubChem CID: 142949543
• Molecular Formula: C24H36N4O
• Molecular Weight: 396.58 g/mol
• Exact Mass: 396.29
• IUPAC Name: 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one
• SMILES: CC(=O)CCC1=CC=C(c2ccnc(NC3CC(C)(C)NC(C)(C)C3)n2)C(C)C1
• InChI: InChI=1S/C24H36N4O/c1-16-13-18(8-7-17(2)29)9-10-20(16)21-11-12-25-22(27-21)26-19-14-23(3,4)28-24(5,6)15-19/h9-12,16,19,28H,7-8,13-15H2,1-6H3,(H,25,26,27)
• InChIKey: TWPSBQRHKUSENT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one?

The IUPAC name of 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one (CID 142949543) is 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one.

What is the SMILES notation for 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one?

The canonical SMILES for 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one is CC(=O)CCC1=CC=C(c2ccnc(NC3CC(C)(C)NC(C)(C)C3)n2)C(C)C1.

What is the InChIKey of 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one?

The InChIKey is TWPSBQRHKUSENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-16-13-18(8-7-17(2)29)9-10-20(16)21-11-12-25-22(27-21)26-19-14-23(3,4)28-24(5,6)15-19/h9-12,16,19,28H,7-8,13-15H2,1-6H3,(H,25,26,27).

What are the key properties of 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one?

4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one has a molecular weight of 396.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methyl-4-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]cyclohexa-1,3-dien-1-yl]butan-2-one is sourced from PubChem (CID 142949543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).