3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

C23H24Cl2N4O5S — CID 118409478

About 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (PubChem CID 118409478) has the molecular formula C23H24Cl2N4O5S and a molecular weight of 539.44 g/mol. Its IUPAC name is 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• PubChem CID: 118409478
• Molecular Formula: C23H24Cl2N4O5S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.08
• IUPAC Name: 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H24Cl2N4O5S/c1-33-23(32)19-17(12-29-7-8-34-14(11-29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(24)10-16(15)25/h2,4,6,9-10,14,20H,3,5,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/t14-,20-/m1/s1
• InChIKey: UPEVNIPMPLBAJS-JLTOFOAXSA-N
• XLogP: 3.53
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The IUPAC name of 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (CID 118409478) is 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is COC(=O)C1=C(CN2CCO[C@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The InChIKey is UPEVNIPMPLBAJS-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H24Cl2N4O5S/c1-33-23(32)19-17(12-29-7-8-34-14(11-29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(24)10-16(15)25/h2,4,6,9-10,14,20H,3,5,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/t14-,20-/m1/s1.

What are the key properties of 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid has a molecular weight of 539.44 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[[(4S)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 118409478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).