methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C23H24ClFN4O4S2 — CID 146591222

About methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591222) has the molecular formula C23H24ClFN4O4S2 and a molecular weight of 539.05 g/mol. Its IUPAC name is methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146591222
• Molecular Formula: C23H24ClFN4O4S2
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.09
• IUPAC Name: methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H24ClFN4O4S2/c1-33-23(30)18-19(12-7-13-10-29(35(2,31)32)11-14(13)8-12)27-21(22-26-5-6-34-22)28-20(18)16-4-3-15(25)9-17(16)24/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,27,28)/t12?,13-,14+,20?
• InChIKey: LRGILAAYNVHJOD-NOGQBPGJSA-N
• XLogP: 3.37
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591222) is methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is LRGILAAYNVHJOD-NOGQBPGJSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S2/c1-33-23(30)18-19(12-7-13-10-29(35(2,31)32)11-14(13)8-12)27-21(22-26-5-6-34-22)28-20(18)16-4-3-15(25)9-17(16)24/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3,(H,27,28)/t12?,13-,14+,20?.

What are the key properties of methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 539.05 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).