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

C19H20BrF3N4O2 — CID 66892215

IUPACethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C19H20BrF3N4O2/c1-3-13-8-15(26-17-24-9-12(20)10-25-17)14-7-11(19(21,22)23)5-6-16(14)27(13)18(28)29-4-2/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,24,25,26)/t13-,15+/m1/s1
InChIKeyIPBMBRZTERQXBQ-HIFRSBDPSA-N
MW473.29 g/mol
LogP5.56
Rot. Bonds4

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

ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 66892215) has the molecular formula C19H20BrF3N4O2 and a molecular weight of 473.29 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID66892215
Molecular FormulaC19H20BrF3N4O2
Molecular Weight473.29 g/mol
Exact Mass472.07
IUPAC Nameethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(Br)cn2)C[C@H]1CC
InChIInChI=1S/C19H20BrF3N4O2/c1-3-13-8-15(26-17-24-9-12(20)10-25-17)14-7-11(19(21,22)23)5-6-16(14)27(13)18(28)29-4-2/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,24,25,26)/t13-,15+/m1/s1
InChIKeyIPBMBRZTERQXBQ-HIFRSBDPSA-N
XLogP5.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.29
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 66892215) is ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[(5-bromopyrimidin-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(Br)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IPBMBRZTERQXBQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H20BrF3N4O2/c1-3-13-8-15(26-17-24-9-12(20)10-25-17)14-7-11(19(21,22)23)5-6-16(14)27(13)18(28)29-4-2/h5-7,9-10,13,15H,3-4,8H2,1-2H3,(H,24,25,26)/t13-,15+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 473.29 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[(5-bromopyrimidin-2-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 66892215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).