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

C28H32N6O4 — CID 121446073

About 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 121446073) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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: 121446073
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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: Cc1cncc(-c2cn(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)c(=O)n(C)c2=O)c1C
• InChI: InChI=1S/C28H32N6O4/c1-18-14-29-15-22(19(18)2)23-16-33(28(38)31(3)26(23)36)17-25(35)32-11-9-21(10-12-32)34-13-8-20-6-4-5-7-24(20)30-27(34)37/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,30,37)
• InChIKey: IRZPOLJWKHOQBF-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 109.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 121446073) is 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 Cc1cncc(-c2cn(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)c(=O)n(C)c2=O)c1C.

What is the InChIKey of 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 IRZPOLJWKHOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-18-14-29-15-22(19(18)2)23-16-33(28(38)31(3)26(23)36)17-25(35)32-11-9-21(10-12-32)34-13-8-20-6-4-5-7-24(20)30-27(34)37/h4-7,14-16,21H,8-13,17H2,1-3H3,(H,30,37).

What are the key properties of 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 516.60 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-dimethyl-3-pyridinyl)-3-methyl-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 121446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).