5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one

C25H27N7O5 — CID 143990919

About 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one

5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 143990919) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 143990919
• Molecular Formula: C25H27N7O5
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• SMILES: COc1ccc2c(c1)C(=O)N(C)CC2.Nc1nc(N2CCC(=O)CC2)ncc1C#CC1NC(=O)NC1=O
• InChI: InChI=1S/C14H14N6O3.C11H13NO2/c15-11-8(1-2-10-12(22)19-14(23)17-10)7-16-13(18-11)20-5-3-9(21)4-6-20;1-12-6-5-8-3-4-9(14-2)7-10(8)11(12)13/h7,10H,3-6H2,(H2,15,16,18)(H2,17,19,22,23);3-4,7H,5-6H2,1-2H3
• InChIKey: JTYCZTVKBJLUTL-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 159.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 143990919) is 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one is COc1ccc2c(c1)C(=O)N(C)CC2.Nc1nc(N2CCC(=O)CC2)ncc1C#CC1NC(=O)NC1=O.

What is the InChIKey of 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The InChIKey is JTYCZTVKBJLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3.C11H13NO2/c15-11-8(1-2-10-12(22)19-14(23)17-10)7-16-13(18-11)20-5-3-9(21)4-6-20;1-12-6-5-8-3-4-9(14-2)7-10(8)11(12)13/h7,10H,3-6H2,(H2,15,16,18)(H2,17,19,22,23);3-4,7H,5-6H2,1-2H3.

What are the key properties of 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 505.54 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-amino-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]ethynyl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143990919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).