2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C26H27N3O3 — CID 45186604

About 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 45186604) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 45186604
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
• SMILES: Cc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1
• InChI: InChI=1S/C26H27N3O3/c1-17-5-3-6-19(13-17)22-15-27-18(2)28-25(22)21-7-4-10-29(16-21)26(30)20-8-9-23-24(14-20)32-12-11-31-23/h3,5-6,8-9,13-15,21H,4,7,10-12,16H2,1-2H3
• InChIKey: JRXPVUBGQAVOFC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 45186604) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is Cc1cccc(-c2cnc(C)nc2C2CCCN(C(=O)c3ccc4c(c3)OCCO4)C2)c1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?

The InChIKey is JRXPVUBGQAVOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-5-3-6-19(13-17)22-15-27-18(2)28-25(22)21-7-4-10-29(16-21)26(30)20-8-9-23-24(14-20)32-12-11-31-23/h3,5-6,8-9,13-15,21H,4,7,10-12,16H2,1-2H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 429.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45186604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).