5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

C29H32Cl2N6O4 — CID 121446003

About 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione

5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 121446003) has the molecular formula C29H32Cl2N6O4 and a molecular weight of 599.52 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 121446003
• Molecular Formula: C29H32Cl2N6O4
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.19
• IUPAC Name: 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione
• SMILES: CNCCn1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C29H32Cl2N6O4/c1-32-12-16-37-27(39)22(21-6-4-7-23(30)26(21)31)17-35(29(37)41)18-25(38)34-13-10-20(11-14-34)36-15-9-19-5-2-3-8-24(19)33-28(36)40/h2-8,17,20,32H,9-16,18H2,1H3,(H,33,40)
• InChIKey: IVBGXRLKIPTGLL-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 108.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione (CID 121446003) is 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is CNCCn1c(=O)c(-c2cccc(Cl)c2Cl)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is IVBGXRLKIPTGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O4/c1-32-12-16-37-27(39)22(21-6-4-7-23(30)26(21)31)17-35(29(37)41)18-25(38)34-13-10-20(11-14-34)36-15-9-19-5-2-3-8-24(19)33-28(36)40/h2-8,17,20,32H,9-16,18H2,1H3,(H,33,40).

What are the key properties of 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione?

5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 599.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-3-[2-(methylamino)ethyl]-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 121446003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).