ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C21H24ClN3O2 — CID 137352415

IUPACethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(Cl)n1
InChIInChI=1S/C21H24ClN3O2/c1-2-27-20(26)18-14-8-10-15(11-9-14)19(18)24-17-12-16(23-21(22)25-17)13-6-4-3-5-7-13/h3-7,12,14-15,18-19H,2,8-11H2,1H3,(H,23,24,25)/t14?,15?,18-,19-/m0/s1
InChIKeyYIHLSALITDWOLK-BURPLHJFSA-N
MW385.90 g/mol
LogP4.58
Rot. Bonds5

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

ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 137352415) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID137352415
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Nameethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(Cl)n1
InChIInChI=1S/C21H24ClN3O2/c1-2-27-20(26)18-14-8-10-15(11-9-14)19(18)24-17-12-16(23-21(22)25-17)13-6-4-3-5-7-13/h3-7,12,14-15,18-19H,2,8-11H2,1H3,(H,23,24,25)/t14?,15?,18-,19-/m0/s1
InChIKeyYIHLSALITDWOLK-BURPLHJFSA-N
XLogP4.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 137352415) is ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccccc2)nc(Cl)n1.
What is the InChIKey of ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is YIHLSALITDWOLK-BURPLHJFSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-2-27-20(26)18-14-8-10-15(11-9-14)19(18)24-17-12-16(23-21(22)25-17)13-6-4-3-5-7-13/h3-7,12,14-15,18-19H,2,8-11H2,1H3,(H,23,24,25)/t14?,15?,18-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 385.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(2-chloro-6-phenylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 137352415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).