2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C22H20F3N5O — CID 143213805

About 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 143213805) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 143213805
• Molecular Formula: C22H20F3N5O
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.16
• IUPAC Name: 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: CNC(CNc1ncc2c(n1)-c1ccccc1NC(=O)C2)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H20F3N5O/c1-26-18(13-6-8-15(9-7-13)22(23,24)25)12-28-21-27-11-14-10-19(31)29-17-5-3-2-4-16(17)20(14)30-21/h2-9,11,18,26H,10,12H2,1H3,(H,29,31)(H,27,28,30)
• InChIKey: GNOXKHWOETXVDW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 143213805) is 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CNC(CNc1ncc2c(n1)-c1ccccc1NC(=O)C2)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is GNOXKHWOETXVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-26-18(13-6-8-15(9-7-13)22(23,24)25)12-28-21-27-11-14-10-19(31)29-17-5-3-2-4-16(17)20(14)30-21/h2-9,11,18,26H,10,12H2,1H3,(H,29,31)(H,27,28,30).

What are the key properties of 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 427.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(methylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 143213805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).