6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C25H26Cl2N4O2 — CID 42792886

About 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42792886) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 42792886
• Molecular Formula: C25H26Cl2N4O2
• Molecular Weight: 485.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(C1CCN(Cc3ccccc3)CC1)C2=O
• InChI: InChI=1S/C25H26Cl2N4O2/c1-29-21-15-31(18-9-11-30(12-10-18)14-16-5-3-2-4-6-16)24(32)22(21)23(28-25(29)33)19-8-7-17(26)13-20(19)27/h2-8,13,18,23H,9-12,14-15H2,1H3,(H,28,33)
• InChIKey: UMXOVWLGQKQQJK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42792886) is 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

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

The canonical SMILES for 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(C1CCN(Cc3ccccc3)CC1)C2=O.

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

The InChIKey is UMXOVWLGQKQQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2/c1-29-21-15-31(18-9-11-30(12-10-18)14-16-5-3-2-4-6-16)24(32)22(21)23(28-25(29)33)19-8-7-17(26)13-20(19)27/h2-8,13,18,23H,9-12,14-15H2,1H3,(H,28,33).

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

6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 485.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzylpiperidin-4-yl)-4-(2,4-dichlorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42792886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).