2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol

C22H19F6N5S — CID 90122385

About 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol

2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol (PubChem CID 90122385) has the molecular formula C22H19F6N5S and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol.

Molecular Properties

• Compound Name: 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol
• PubChem CID: 90122385
• Molecular Formula: C22H19F6N5S
• Molecular Weight: 499.48 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol
• SMILES: Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)C(S)CN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C22H19F6N5S/c1-12-30-16-8-10-33(20-15(22(26,27)28)3-2-9-29-20)11-17(34)18(16)19(31-12)32-14-6-4-13(5-7-14)21(23,24)25/h2-7,9,17,34H,8,10-11H2,1H3,(H,30,31,32)
• InChIKey: PSSNLXHDNDJMMV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 53.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.48
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol?

The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol (CID 90122385) is 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol.

What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol?

The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol is Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)C(S)CN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol?

The InChIKey is PSSNLXHDNDJMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N5S/c1-12-30-16-8-10-33(20-15(22(26,27)28)3-2-9-29-20)11-17(34)18(16)19(31-12)32-14-6-4-13(5-7-14)21(23,24)25/h2-7,9,17,34H,8,10-11H2,1H3,(H,30,31,32).

What are the key properties of 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol?

2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol has a molecular weight of 499.48 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-5-thiol is sourced from PubChem (CID 90122385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).