ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C17H19ClFN5O2S — CID 151161000

IUPACethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(-c2cnns2)c1F
InChIInChI=1S/C17H19ClFN5O2S/c1-2-26-16(25)11-8-3-5-9(6-4-8)13(11)21-15-12(19)14(22-17(18)23-15)10-7-20-24-27-10/h7-9,11,13H,2-6H2,1H3,(H,21,22,23)/t8?,9?,11-,13-/m0/s1
InChIKeyNAGKUKPCAFPDMP-QBRZICBMSA-N
MW411.89 g/mol
LogP3.57
Rot. Bonds5

About ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 151161000) has the molecular formula C17H19ClFN5O2S and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID151161000
Molecular FormulaC17H19ClFN5O2S
Molecular Weight411.89 g/mol
Exact Mass411.09
IUPAC Nameethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(-c2cnns2)c1F
InChIInChI=1S/C17H19ClFN5O2S/c1-2-26-16(25)11-8-3-5-9(6-4-8)13(11)21-15-12(19)14(22-17(18)23-15)10-7-20-24-27-10/h7-9,11,13H,2-6H2,1H3,(H,21,22,23)/t8?,9?,11-,13-/m0/s1
InChIKeyNAGKUKPCAFPDMP-QBRZICBMSA-N
XLogP3.57
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 151161000) is ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(-c2cnns2)c1F.
What is the InChIKey of ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NAGKUKPCAFPDMP-QBRZICBMSA-N. The full InChI is InChI=1S/C17H19ClFN5O2S/c1-2-26-16(25)11-8-3-5-9(6-4-8)13(11)21-15-12(19)14(22-17(18)23-15)10-7-20-24-27-10/h7-9,11,13H,2-6H2,1H3,(H,21,22,23)/t8?,9?,11-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 151161000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).