ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate

C18H20N6O2S — CID 124583945

IUPACethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCN[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1
InChIInChI=1S/C18H20N6O2S/c1-3-26-17(25)14-9-27-16(22-14)12-4-5-20-15(12)13-8-11(2)21-18(23-13)24-7-6-19-10-24/h6-10,12,15,20H,3-5H2,1-2H3/t12-,15-/m1/s1
InChIKeyGQAXLGIJXSKIJB-IUODEOHRSA-N
MW384.47 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 124583945) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID124583945
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Nameethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCN[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1
InChIInChI=1S/C18H20N6O2S/c1-3-26-17(25)14-9-27-16(22-14)12-4-5-20-15(12)13-8-11(2)21-18(23-13)24-7-6-19-10-24/h6-10,12,15,20H,3-5H2,1-2H3/t12-,15-/m1/s1
InChIKeyGQAXLGIJXSKIJB-IUODEOHRSA-N
XLogP2.42
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate (CID 124583945) is ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2CCN[C@H]2c2cc(C)nc(-n3ccnc3)n2)n1.
What is the InChIKey of ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is GQAXLGIJXSKIJB-IUODEOHRSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-3-26-17(25)14-9-27-16(22-14)12-4-5-20-15(12)13-8-11(2)21-18(23-13)24-7-6-19-10-24/h6-10,12,15,20H,3-5H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124583945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).