3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid

C76H87Cl3F3N13O15S2 — CID 159399938

About 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid

3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid (PubChem CID 159399938) has the molecular formula C76H87Cl3F3N13O15S2 and a molecular weight of 1650.09 g/mol. Its IUPAC name is 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid
• PubChem CID: 159399938
• Molecular Formula: C76H87Cl3F3N13O15S2
• Molecular Weight: 1650.09 g/mol
• Exact Mass: 1647.49
• IUPAC Name: 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCOCC2CC(C)(C)C(=O)O)NC(c2nccn2C)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCO[C@@H](C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCO[C@@H](C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H33ClFN5O5.C25H28ClFN4O5S.C24H26ClFN4O5S/c1-5-39-25(35)21-20(14-34-10-11-38-15-17(34)13-27(2,3)26(36)37)31-23(24-30-8-9-33(24)4)32-22(21)18-7-6-16(29)12-19(18)28;1-3-35-25(34)21-18(13-31-9-10-36-14(2)19(31)6-7-20(32)33)29-23(24-28-8-11-37-24)30-22(21)16-5-4-15(27)12-17(16)26;1-13-18(5-6-19(31)32)30(8-9-35-13)12-17-20(24(33)34-2)21(15-4-3-14(26)11-16(15)25)29-22(28-17)23-27-7-10-36-23/h6-9,12,17,22H,5,10-11,13-15H2,1-4H3,(H,31,32)(H,36,37);4-5,8,11-12,14,19,22H,3,6-7,9-10,13H2,1-2H3,(H,29,30)(H,32,33);3-4,7,10-11,13,18,21H,5-6,8-9,12H2,1-2H3,(H,28,29)(H,31,32)/t17?,22-;14-,19-,22-;13-,18-,21-/m000/s1
• InChIKey: LNFDYPUDPASQAP-QXFNAASWSA-N
• XLogP: 10.53
• TPSA: 344.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.09
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The IUPAC name of 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid (CID 159399938) is 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The canonical SMILES for 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid is CCOC(=O)C1=C(CN2CCOCC2CC(C)(C)C(=O)O)NC(c2nccn2C)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CCO[C@@H](C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COC(=O)C1=C(CN2CCO[C@@H](C)[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The InChIKey is LNFDYPUDPASQAP-QXFNAASWSA-N. The full InChI is InChI=1S/C27H33ClFN5O5.C25H28ClFN4O5S.C24H26ClFN4O5S/c1-5-39-25(35)21-20(14-34-10-11-38-15-17(34)13-27(2,3)26(36)37)31-23(24-30-8-9-33(24)4)32-22(21)18-7-6-16(29)12-19(18)28;1-3-35-25(34)21-18(13-31-9-10-36-14(2)19(31)6-7-20(32)33)29-23(24-28-8-11-37-24)30-22(21)16-5-4-15(27)12-17(16)26;1-13-18(5-6-19(31)32)30(8-9-35-13)12-17-20(24(33)34-2)21(15-4-3-14(26)11-16(15)25)29-22(28-17)23-27-7-10-36-23/h6-9,12,17,22H,5,10-11,13-15H2,1-4H3,(H,31,32)(H,36,37);4-5,8,11-12,14,19,22H,3,6-7,9-10,13H2,1-2H3,(H,29,30)(H,32,33);3-4,7,10-11,13,18,21H,5-6,8-9,12H2,1-2H3,(H,28,29)(H,31,32)/t17?,22-;14-,19-,22-;13-,18-,21-/m000/s1.

What are the key properties of 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid has a molecular weight of 1650.09 g/mol, XLogP of 10.53, 26 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1-methylimidazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2,2-dimethylpropanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2S,3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid is sourced from PubChem (CID 159399938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).