ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H28ClFN4O5S — CID 146644075

About ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146644075) has the molecular formula C25H28ClFN4O5S and a molecular weight of 551.04 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146644075
• Molecular Formula: C25H28ClFN4O5S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.15
• IUPAC Name: ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C([C@@H]2C[C@H](NC(=O)OC(C)(C)C)CO2)NC(c2nccs2)=NC1c1cccc(F)c1Cl
• InChI: InChI=1S/C25H28ClFN4O5S/c1-5-34-23(32)17-19(14-7-6-8-15(27)18(14)26)30-21(22-28-9-10-37-22)31-20(17)16-11-13(12-35-16)29-24(33)36-25(2,3)4/h6-10,13,16,19H,5,11-12H2,1-4H3,(H,29,33)(H,30,31)/t13-,16-,19?/m0/s1
• InChIKey: UENNLHSFXZASSG-OHWIQJHBSA-N
• XLogP: 4.53
• TPSA: 111.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146644075) is ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C([C@@H]2C[C@H](NC(=O)OC(C)(C)C)CO2)NC(c2nccs2)=NC1c1cccc(F)c1Cl.

What is the InChIKey of ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UENNLHSFXZASSG-OHWIQJHBSA-N. The full InChI is InChI=1S/C25H28ClFN4O5S/c1-5-34-23(32)17-19(14-7-6-8-15(27)18(14)26)30-21(22-28-9-10-37-22)31-20(17)16-11-13(12-35-16)29-24(33)36-25(2,3)4/h6-10,13,16,19H,5,11-12H2,1-4H3,(H,29,33)(H,30,31)/t13-,16-,19?/m0/s1.

What are the key properties of ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 551.04 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-3-fluorophenyl)-6-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-2-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146644075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).