ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C30H32Br2F3N5O3 — CID 91556305

About ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 91556305) has the molecular formula C30H32Br2F3N5O3 and a molecular weight of 727.42 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 91556305
• Molecular Formula: C30H32Br2F3N5O3
• Molecular Weight: 727.42 g/mol
• Exact Mass: 725.08
• IUPAC Name: ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(Br)cc(Br)c3)n2)C[C@H]1CC
• InChI: InChI=1S/C30H32Br2F3N5O3/c1-3-22-16-24(23-14-19(30(33,34)35)5-6-26(23)40(22)29(41)43-4-2)37-28-36-17-27(39-7-9-42-10-8-39)25(38-28)13-18-11-20(31)15-21(32)12-18/h5-6,11-12,14-15,17,22,24H,3-4,7-10,13,16H2,1-2H3,(H,36,37,38)/t22-,24+/m1/s1
• InChIKey: APQCCJYXVQTADS-VWNXMTODSA-N
• XLogP: 7.75
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.42
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 91556305) is ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(Br)cc(Br)c3)n2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is APQCCJYXVQTADS-VWNXMTODSA-N. The full InChI is InChI=1S/C30H32Br2F3N5O3/c1-3-22-16-24(23-14-19(30(33,34)35)5-6-26(23)40(22)29(41)43-4-2)37-28-36-17-27(39-7-9-42-10-8-39)25(38-28)13-18-11-20(31)15-21(32)12-18/h5-6,11-12,14-15,17,22,24H,3-4,7-10,13,16H2,1-2H3,(H,36,37,38)/t22-,24+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 727.42 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[4-[(3,5-dibromophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 91556305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).