9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C24H23ClF3N5S — CID 56945274

About 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945274) has the molecular formula C24H23ClF3N5S and a molecular weight of 506.00 g/mol. Its IUPAC name is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

• Compound Name: 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• PubChem CID: 56945274
• Molecular Formula: C24H23ClF3N5S
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.13
• IUPAC Name: 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
• SMILES: CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F
• InChI: InChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-10-17(6-8-19(14)24(26,27)28)30-23-29-13-15-11-21(34)31-20-12-16(25)5-7-18(20)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,31,34)(H,29,30,32)
• InChIKey: KFJDFQDPJGBOJE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	6.35
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 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945274) is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

What is the SMILES notation for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The canonical SMILES for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F.

What is the InChIKey of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

The InChIKey is KFJDFQDPJGBOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-10-17(6-8-19(14)24(26,27)28)30-23-29-13-15-11-21(34)31-20-12-16(25)5-7-18(20)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,31,34)(H,29,30,32).

What are the key properties of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?

9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 506.00 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).