2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione

C30H24N6O4S — CID 172611055

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611055) has the molecular formula C30H24N6O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 172611055
• Molecular Formula: C30H24N6O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.16
• IUPAC Name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione
• SMILES: O=C1CCN(N2C(=O)c3ccc(CN4CC=C(c5ncnc6sc(-c7ccccc7)cc56)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H24N6O4S/c37-25-10-13-35(30(40)33-25)36-28(38)21-7-6-18(14-22(21)29(36)39)16-34-11-8-20(9-12-34)26-23-15-24(19-4-2-1-3-5-19)41-27(23)32-17-31-26/h1-8,14-15,17H,9-13,16H2,(H,33,37,40)
• InChIKey: NDLRPBMRWWQTQW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione (CID 172611055) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CC=C(c5ncnc6sc(-c7ccccc7)cc56)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is NDLRPBMRWWQTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O4S/c37-25-10-13-35(30(40)33-25)36-28(38)21-7-6-18(14-22(21)29(36)39)16-34-11-8-20(9-12-34)26-23-15-24(19-4-2-1-3-5-19)41-27(23)32-17-31-26/h1-8,14-15,17H,9-13,16H2,(H,33,37,40).

What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione?

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 564.63 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).