2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C23H24N4OS — CID 118186303

About 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 118186303) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 118186303
• Molecular Formula: C23H24N4OS
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.17
• IUPAC Name: 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1ccc2c(c1)NC(=S)Cc1cnc(Cc3cc(CCCO)cnc3C)nc1-2
• InChI: InChI=1S/C23H24N4OS/c1-14-5-6-19-20(8-14)26-22(29)11-18-13-25-21(27-23(18)19)10-17-9-16(4-3-7-28)12-24-15(17)2/h5-6,8-9,12-13,28H,3-4,7,10-11H2,1-2H3,(H,26,29)
• InChIKey: NLJBEZBGEXRGAW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 118186303) is 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ccc2c(c1)NC(=S)Cc1cnc(Cc3cc(CCCO)cnc3C)nc1-2.

What is the InChIKey of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is NLJBEZBGEXRGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-14-5-6-19-20(8-14)26-22(29)11-18-13-25-21(27-23(18)19)10-17-9-16(4-3-7-28)12-24-15(17)2/h5-6,8-9,12-13,28H,3-4,7,10-11H2,1-2H3,(H,26,29).

What are the key properties of 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 404.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-hydroxypropyl)-2-methyl-3-pyridinyl]methyl]-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 118186303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).