ethyl (3R,6R)-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 130209163

About ethyl (3R,6R)-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,6R)-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 130209163) has the molecular formula C20H17ClFN7O2S and a molecular weight of 473.92 g/mol. Its IUPAC name is ethyl (3R,6R)-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 Name: ethyl (3R,6R)-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: 130209163
• Molecular Formula: C20H17ClFN7O2S
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.08
• IUPAC Name: ethyl (3R,6R)-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
• SMILES: CCOC(=O)C1=C2C[C@@H](c3nn[nH]n3)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: 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+/m1/s1
• InChIKey: OVZQKFVEEKXVDV-HWPZZCPQSA-N
• XLogP: 3.26
• TPSA: 109.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6R)-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,6R)-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 130209163) is ethyl (3R,6R)-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,6R)-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,6R)-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,6R)-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-HWPZZCPQSA-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+/m1/s1.

What are the key properties of ethyl (3R,6R)-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,6R)-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,6R)-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 130209163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).