ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C19H20BrClFN3O2S — CID 175888423

IUPACethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nc(-c2ccc(Br)s2)c1F
InChIInChI=1S/C19H20BrClFN3O2S/c1-2-27-18(26)13-9-3-5-10(6-4-9)15(13)23-17-14(22)16(24-19(21)25-17)11-7-8-12(20)28-11/h7-10,13,15H,2-6H2,1H3,(H,23,24,25)/t9?,10?,13-,15-/m1/s1
InChIKeyYJWYKTXLQMDGFQ-VTGHENLUSA-N
MW488.81 g/mol
LogP5.54
Rot. Bonds5

About ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888423) has the molecular formula C19H20BrClFN3O2S and a molecular weight of 488.81 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888423
Molecular FormulaC19H20BrClFN3O2S
Molecular Weight488.81 g/mol
Exact Mass487.01
IUPAC Nameethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nc(-c2ccc(Br)s2)c1F
InChIInChI=1S/C19H20BrClFN3O2S/c1-2-27-18(26)13-9-3-5-10(6-4-9)15(13)23-17-14(22)16(24-19(21)25-17)11-7-8-12(20)28-11/h7-10,13,15H,2-6H2,1H3,(H,23,24,25)/t9?,10?,13-,15-/m1/s1
InChIKeyYJWYKTXLQMDGFQ-VTGHENLUSA-N
XLogP5.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

3-[(2-Chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263819
3-[[6-(1-Benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137351804
(2S,3S)-ethyl-3-((2-chloro-5-fluoro-6-(thiophen-2-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylate
CID 141508441
ethyl (2S,3S)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520439
ethyl (2S,3S)-3-[[3-fluoro-6-(3-methyl-5,6-dihydropyrrolo[2,3-b]pyridin-7-yl)-2-thiophen-2-yl-4-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520458
ethyl (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520470
ethyl (2S,3S)-3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520478
ethyl (2S,3S)-3-[[2-chloro-6-(5-chlorothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520484
ethyl (2S,3S)-3-[[2-bromo-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520497
ethyl (2S,3S)-3-[[2-bromo-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520507
ethyl (2S,3S)-3-[[2-bromo-6-(5-cyanothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 141520523
(2S,3S)-3-[[2-bromo-6-(5-chlorothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 141520527

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888423) is ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nc(-c2ccc(Br)s2)c1F.
What is the InChIKey of ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is YJWYKTXLQMDGFQ-VTGHENLUSA-N. The full InChI is InChI=1S/C19H20BrClFN3O2S/c1-2-27-18(26)13-9-3-5-10(6-4-9)15(13)23-17-14(22)16(24-19(21)25-17)11-7-8-12(20)28-11/h7-10,13,15H,2-6H2,1H3,(H,23,24,25)/t9?,10?,13-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 488.81 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).