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

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 Name: 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
• Molecular Formula: C₁₇H₁₉ClFN₅O₂S
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.09
• IUPAC Name: ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nc(-c2cnns2)c1F
• InChI: 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
• InChIKey: NAGKUKPCAFPDMP-QBRZICBMSA-N
• XLogP: 3.57
• TPSA: 89.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).

Sources

• PubChem CID 151161000 — identifiers, structure, computed properties (public domain)

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