6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one

C31H36F3N5O5 — CID 178097057

IUPAC6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)N1CCOCC1
InChIInChI=1S/C31H36F3N5O5/c1-18-15-38(16-19(2)44-18)29(41)22-5-7-23(8-6-22)35-20(3)24-13-25-27(14-26(24)31(32,33)34)36-21(4)39(30(25)42)17-28(40)37-9-11-43-12-10-37/h5-8,13-14,18-20,35H,9-12,15-17H2,1-4H3
InChIKeyFDXJHSRNMXUUIE-UHFFFAOYSA-N
MW615.65 g/mol
LogP4.01
Rot. Bonds6

About 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one

6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 178097057) has the molecular formula C31H36F3N5O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one
PubChem CID178097057
Molecular FormulaC31H36F3N5O5
Molecular Weight615.65 g/mol
Exact Mass615.27
IUPAC Name6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)N1CCOCC1
InChIInChI=1S/C31H36F3N5O5/c1-18-15-38(16-19(2)44-18)29(41)22-5-7-23(8-6-22)35-20(3)24-13-25-27(14-26(24)31(32,33)34)36-21(4)39(30(25)42)17-28(40)37-9-11-43-12-10-37/h5-8,13-14,18-20,35H,9-12,15-17H2,1-4H3
InChIKeyFDXJHSRNMXUUIE-UHFFFAOYSA-N
XLogP4.01
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.65
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-N-methylanilino]ethyl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]acetic acid
CID 178097918
6-[(1S)-1-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 178097101
6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098117
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-[(1S)-1-[4-[(3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097274
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-[1-[[6-(2,6-dimethylmorpholine-4-carbonyl)-4-fluoro-3-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098001
6-[1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]anilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097298
1-[4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethylamino]benzoyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 178097854
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
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
2-methyl-6-[(1S)-1-[4-[(1R,6S)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carbonyl]anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098108

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one (CID 178097057) is 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)cc2c(=O)n1CC(=O)N1CCOCC1.
What is the InChIKey of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is FDXJHSRNMXUUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5/c1-18-15-38(16-19(2)44-18)29(41)22-5-7-23(8-6-22)35-20(3)24-13-25-27(14-26(24)31(32,33)34)36-21(4)39(30(25)42)17-28(40)37-9-11-43-12-10-37/h5-8,13-14,18-20,35H,9-12,15-17H2,1-4H3.
What are the key properties of 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one?
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 615.65 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 178097057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).