2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C20H16F3N5S — CID 59405003

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

2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 59405003) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 59405003
• Molecular Formula: C20H16F3N5S
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: Cc1ccnc(C)c1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2
• InChI: InChI=1S/C20H16F3N5S/c1-10-5-6-24-11(2)17(10)27-19-25-9-12-7-16(29)26-15-8-13(20(21,22)23)3-4-14(15)18(12)28-19/h3-6,8-9H,7H2,1-2H3,(H,26,29)(H,25,27,28)
• InChIKey: MROPSWNXXATBDY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	5.21
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-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 59405003) is 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

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

The canonical SMILES for 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is Cc1ccnc(C)c1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2.

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

The InChIKey is MROPSWNXXATBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c1-10-5-6-24-11(2)17(10)27-19-25-9-12-7-16(29)26-15-8-13(20(21,22)23)3-4-14(15)18(12)28-19/h3-6,8-9H,7H2,1-2H3,(H,26,29)(H,25,27,28).

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

2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 415.44 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethyl-3-pyridinyl)amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 59405003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).