ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H29ClFN5O5S2 — CID 134345052

About ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 134345052) has the molecular formula C27H29ClFN5O5S2 and a molecular weight of 622.14 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 134345052
• Molecular Formula: C27H29ClFN5O5S2
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.13
• IUPAC Name: ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)NS(=O)(=O)C2CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H29ClFN5O5S2/c1-2-39-26(36)21-19(13-34-14-27(7-8-27)12-20(34)24(35)33-41(37,38)16-4-5-16)31-23(25-30-9-10-40-25)32-22(21)17-6-3-15(29)11-18(17)28/h3,6,9-11,16,20,22H,2,4-5,7-8,12-14H2,1H3,(H,31,32)(H,33,35)/t20-,22?/m0/s1
• InChIKey: WLZUFMKBOXAIRQ-AIBWNMTMSA-N
• XLogP: 3.31
• TPSA: 130.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 134345052) is ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)NS(=O)(=O)C2CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is WLZUFMKBOXAIRQ-AIBWNMTMSA-N. The full InChI is InChI=1S/C27H29ClFN5O5S2/c1-2-39-26(36)21-19(13-34-14-27(7-8-27)12-20(34)24(35)33-41(37,38)16-4-5-16)31-23(25-30-9-10-40-25)32-22(21)17-6-3-15(29)11-18(17)28/h3,6,9-11,16,20,22H,2,4-5,7-8,12-14H2,1H3,(H,31,32)(H,33,35)/t20-,22?/m0/s1.

What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 622.14 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-4-fluorophenyl)-6-[[(6S)-6-(cyclopropylsulfonylcarbamoyl)-5-azaspiro[2.4]heptan-5-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 134345052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).