ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C31H40FN5O5S — CID 167107824

About ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167107824) has the molecular formula C31H40FN5O5S and a molecular weight of 613.76 g/mol. Its IUPAC name is ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167107824
• Molecular Formula: C31H40FN5O5S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.27
• IUPAC Name: ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC[C@H]3N(CC(C)(C)C(=O)OCC)C[C@@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H40FN5O5S/c1-6-41-28(38)24-22(34-26(27-33-12-14-43-27)35-25(24)20-9-8-10-21(32)19(20)3)15-36-13-11-23-31(40,17-36)18-37(23)16-30(4,5)29(39)42-7-2/h8-10,12,14,23,25,40H,6-7,11,13,15-18H2,1-5H3,(H,34,35)/t23-,25+,31+/m1/s1
• InChIKey: HGSHOFWWHOCKFD-VPCGSRITSA-N
• XLogP: 3.21
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167107824) is ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC[C@H]3N(CC(C)(C)C(=O)OCC)C[C@@]3(O)C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is HGSHOFWWHOCKFD-VPCGSRITSA-N. The full InChI is InChI=1S/C31H40FN5O5S/c1-6-41-28(38)24-22(34-26(27-33-12-14-43-27)35-25(24)20-9-8-10-21(32)19(20)3)15-36-13-11-23-31(40,17-36)18-37(23)16-30(4,5)29(39)42-7-2/h8-10,12,14,23,25,40H,6-7,11,13,15-18H2,1-5H3,(H,34,35)/t23-,25+,31+/m1/s1.

What are the key properties of ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167107824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).