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Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C20H17ClFN7O2S — CID 126757021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN7O2S/c1-2-31-20(30)15-14-7-10(17-25-27-28-26-17)9-29(14)18(19-23-5-6-32-19)24-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H,25,26,27,28)/t10-,16-/m0/s1
InChIKeyOVZQKFVEEKXVDV-QFYYESIMSA-N
MW473.92 g/mol
LogP3.26
Rot. Bonds5

About Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757021) has the molecular formula C20H17ClFN7O2S and a molecular weight of 473.92 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound NameEthyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757021
Molecular FormulaC20H17ClFN7O2S
Molecular Weight473.92 g/mol
Exact Mass473.08
IUPAC Nameethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C20H17ClFN7O2S/c1-2-31-20(30)15-14-7-10(17-25-27-28-26-17)9-29(14)18(19-23-5-6-32-19)24-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H,25,26,27,28)/t10-,16-/m0/s1
InChIKeyOVZQKFVEEKXVDV-QFYYESIMSA-N
XLogP3.26
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757021) is ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is OVZQKFVEEKXVDV-QFYYESIMSA-N. The full InChI is InChI=1S/C20H17ClFN7O2S/c1-2-31-20(30)15-14-7-10(17-25-27-28-26-17)9-29(14)18(19-23-5-6-32-19)24-16(15)12-4-3-11(22)8-13(12)21/h3-6,8,10,16H,2,7,9H2,1H3,(H,25,26,27,28)/t10-,16-/m0/s1.
What are the key properties of Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 473.92 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (3R,6S)-3-(2-chloro-4-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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