6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C26H28F4N4O4 — CID 178097079

IUPAC6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1cc(C(=O)N2CC(C)OC(C)C2)cc(F)c1NC(C)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O4/c1-12-10-34(11-13(2)38-12)25(36)16-6-20(27)23(22(7-16)37-5)31-14(3)17-8-18-21(9-19(17)26(28,29)30)32-15(4)33-24(18)35/h6-9,12-14,31H,10-11H2,1-5H3,(H,32,33,35)
InChIKeyLJXWYOCMMLEHDT-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.82
Rot. Bonds5

About 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097079) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097079
Molecular FormulaC26H28F4N4O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Name6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCOc1cc(C(=O)N2CC(C)OC(C)C2)cc(F)c1NC(C)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O4/c1-12-10-34(11-13(2)38-12)25(36)16-6-20(27)23(22(7-16)37-5)31-14(3)17-8-18-21(9-19(17)26(28,29)30)32-15(4)33-24(18)35/h6-9,12-14,31H,10-11H2,1-5H3,(H,32,33,35)
InChIKeyLJXWYOCMMLEHDT-UHFFFAOYSA-N
XLogP4.82
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1R)-1-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoroanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098050
6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098067
6-[(1R)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluoro-3-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098287
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-fluorophenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097540
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrazin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097601
6-[(1S)-1-[2-cyclopropyl-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097155
6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097126
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113
6-[[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluorophenoxy]methyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097511
6-[(1R)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]oxy]-2,2,2-trifluoroethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098299
6-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097079) is 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is COc1cc(C(=O)N2CC(C)OC(C)C2)cc(F)c1NC(C)c1cc2c(=O)[nH]c(C)nc2cc1C(F)(F)F.
What is the InChIKey of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is LJXWYOCMMLEHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O4/c1-12-10-34(11-13(2)38-12)25(36)16-6-20(27)23(22(7-16)37-5)31-14(3)17-8-18-21(9-19(17)26(28,29)30)32-15(4)33-24(18)35/h6-9,12-14,31H,10-11H2,1-5H3,(H,32,33,35).
What are the key properties of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 536.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).