5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid

C27H32ClFN4O5S — CID 118409575

About 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid

5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid (PubChem CID 118409575) has the molecular formula C27H32ClFN4O5S and a molecular weight of 579.09 g/mol. Its IUPAC name is 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
• PubChem CID: 118409575
• Molecular Formula: C27H32ClFN4O5S
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.18
• IUPAC Name: 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H32ClFN4O5S/c1-3-37-27(36)22-21(15-33-10-11-38-18(14-33)6-4-5-16(2)26(34)35)31-24(25-30-9-12-39-25)32-23(22)19-8-7-17(29)13-20(19)28/h7-9,12-13,16,18,23H,3-6,10-11,14-15H2,1-2H3,(H,31,32)(H,34,35)/t16?,18-,23+/m1/s1
• InChIKey: IJMNWZSDTVEFAJ-TUUUUVLKSA-N
• XLogP: 4.44
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid?

The IUPAC name of 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid (CID 118409575) is 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid.

What is the SMILES notation for 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid?

The canonical SMILES for 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid is CCOC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid?

The InChIKey is IJMNWZSDTVEFAJ-TUUUUVLKSA-N. The full InChI is InChI=1S/C27H32ClFN4O5S/c1-3-37-27(36)22-21(15-33-10-11-38-18(14-33)6-4-5-16(2)26(34)35)31-24(25-30-9-12-39-25)32-23(22)19-8-7-17(29)13-20(19)28/h7-9,12-13,16,18,23H,3-6,10-11,14-15H2,1-2H3,(H,31,32)(H,34,35)/t16?,18-,23+/m1/s1.

What are the key properties of 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid?

5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid has a molecular weight of 579.09 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid is sourced from PubChem (CID 118409575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).