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

C18H24N4O5S — CID 144930179

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

3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid (PubChem CID 144930179) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid
• PubChem CID: 144930179
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCO[C@H](CC(C)C(=O)O)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C18H24N4O5S/c1-11(17(23)24)7-12-9-22(4-5-27-12)10-14-13(18(25)26-2)8-20-15(21-14)16-19-3-6-28-16/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,20,21)(H,23,24)/t11?,12-/m1/s1
• InChIKey: FOZCIVPGESZVFO-PIJUOVFKSA-N
• XLogP: 0.73
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid (CID 144930179) is 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCO[C@H](CC(C)C(=O)O)C2)NC(c2nccs2)=NC1.

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

The InChIKey is FOZCIVPGESZVFO-PIJUOVFKSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-11(17(23)24)7-12-9-22(4-5-27-12)10-14-13(18(25)26-2)8-20-15(21-14)16-19-3-6-28-16/h3,6,11-12H,4-5,7-10H2,1-2H3,(H,20,21)(H,23,24)/t11?,12-/m1/s1.

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

3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid has a molecular weight of 408.48 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 144930179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).