3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

C21H26N4O2 — CID 126889247

About 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 126889247) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
• PubChem CID: 126889247
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
• SMILES: Cc1cc(N(C)C2CCN(C(=O)C3OCCc4ccccc43)CC2)ncn1
• InChI: InChI=1S/C21H26N4O2/c1-15-13-19(23-14-22-15)24(2)17-7-10-25(11-8-17)21(26)20-18-6-4-3-5-16(18)9-12-27-20/h3-6,13-14,17,20H,7-12H2,1-2H3
• InChIKey: FAWFFPQXGVHSQU-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 126889247) is 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is Cc1cc(N(C)C2CCN(C(=O)C3OCCc4ccccc43)CC2)ncn1.

What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?

The InChIKey is FAWFFPQXGVHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-13-19(23-14-22-15)24(2)17-7-10-25(11-8-17)21(26)20-18-6-4-3-5-16(18)9-12-27-20/h3-6,13-14,17,20H,7-12H2,1-2H3.

What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?

3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isochromen-1-yl-[4-[methyl-(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126889247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).