1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C26H33F3N4O3 — CID 42873681

About 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42873681) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 42873681
• Molecular Formula: C26H33F3N4O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CC(C)CC(C(=O)N1CCC(C)CC1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C
• InChI: InChI=1S/C26H33F3N4O3/c1-15(2)13-19(23(34)32-11-9-16(3)10-12-32)33-14-20-21(24(33)35)22(30-25(36)31(20)4)17-7-5-6-8-18(17)26(27,28)29/h5-8,15-16,19,22H,9-14H2,1-4H3,(H,30,36)
• InChIKey: NJCYJSLYVLDKIG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42873681) is 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CC(C)CC(C(=O)N1CCC(C)CC1)N1CC2=C(C1=O)C(c1ccccc1C(F)(F)F)NC(=O)N2C.

What is the InChIKey of 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is NJCYJSLYVLDKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-15(2)13-19(23(34)32-11-9-16(3)10-12-32)33-14-20-21(24(33)35)22(30-25(36)31(20)4)17-7-5-6-8-18(17)26(27,28)29/h5-8,15-16,19,22H,9-14H2,1-4H3,(H,30,36).

What are the key properties of 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 506.57 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42873681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).