2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C25H20F6N6O2S — CID 10196745

About 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 10196745) has the molecular formula C25H20F6N6O2S and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
• PubChem CID: 10196745
• Molecular Formula: C25H20F6N6O2S
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.13
• IUPAC Name: 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
• SMILES: O=S1(=O)CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
• InChI: InChI=1S/C25H20F6N6O2S/c26-24(27,28)18-2-1-7-32-22(18)15-3-5-17-19(12-15)35-21(14-37-8-10-40(38,39)11-9-37)36-23(17)34-16-4-6-20(33-13-16)25(29,30)31/h1-7,12-13H,8-11,14H2,(H,34,35,36)
• InChIKey: MDJYDODIXOHPLZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 10196745) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is O=S1(=O)CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.

What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

The InChIKey is MDJYDODIXOHPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O2S/c26-24(27,28)18-2-1-7-32-22(18)15-3-5-17-19(12-15)35-21(14-37-8-10-40(38,39)11-9-37)36-23(17)34-16-4-6-20(33-13-16)25(29,30)31/h1-7,12-13H,8-11,14H2,(H,34,35,36).

What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 582.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10196745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).