methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C19H18ClFN4O4S2 — CID 126756489

About methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756489) has the molecular formula C19H18ClFN4O4S2 and a molecular weight of 484.96 g/mol. Its IUPAC name is methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126756489
• Molecular Formula: C19H18ClFN4O4S2
• Molecular Weight: 484.96 g/mol
• Exact Mass: 484.04
• IUPAC Name: methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: COC(=O)C1=C2C[C@@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C19H18ClFN4O4S2/c1-29-19(26)15-14-8-11(24-31(2,27)28)9-25(14)17(18-22-5-6-30-18)23-16(15)12-4-3-10(21)7-13(12)20/h3-7,11,16,24H,8-9H2,1-2H3/t11-,16+/m1/s1
• InChIKey: QXNXJLHRKMJFIA-BZNIZROVSA-N
• XLogP: 2.49
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.96
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756489) is methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@@H](NS(C)(=O)=O)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is QXNXJLHRKMJFIA-BZNIZROVSA-N. The full InChI is InChI=1S/C19H18ClFN4O4S2/c1-29-19(26)15-14-8-11(24-31(2,27)28)9-25(14)17(18-22-5-6-30-18)23-16(15)12-4-3-10(21)7-13(12)20/h3-7,11,16,24H,8-9H2,1-2H3/t11-,16+/m1/s1.

What are the key properties of methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-6-(methanesulfonamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).