6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C25H26ClF3N4O3 — CID 178097298

About 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097298) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178097298
• Molecular Formula: C25H26ClF3N4O3
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.16
• IUPAC Name: 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3Cl)cc2c(=O)[nH]1
• InChI: InChI=1S/C25H26ClF3N4O3/c1-12-10-33(11-13(2)36-12)24(35)16-5-6-21(20(26)7-16)30-14(3)17-8-18-22(9-19(17)25(27,28)29)31-15(4)32-23(18)34/h5-9,12-14,30H,10-11H2,1-4H3,(H,31,32,34)/t12-,13+,14?
• InChIKey: ZYQKZNCPLJXRIT-PBWFPOADSA-N
• XLogP: 5.33
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097298) is 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3Cl)cc2c(=O)[nH]1.

What is the InChIKey of 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is ZYQKZNCPLJXRIT-PBWFPOADSA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c1-12-10-33(11-13(2)36-12)24(35)16-5-6-21(20(26)7-16)30-14(3)17-8-18-22(9-19(17)25(27,28)29)31-15(4)32-23(18)34/h5-9,12-14,30H,10-11H2,1-4H3,(H,31,32,34)/t12-,13+,14?.

What are the key properties of 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 522.96 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).