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

C23H24BrFN4O5S — CID 118409562

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

3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid (PubChem CID 118409562) has the molecular formula C23H24BrFN4O5S and a molecular weight of 567.44 g/mol. Its IUPAC name is 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid
• PubChem CID: 118409562
• Molecular Formula: C23H24BrFN4O5S
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.06
• IUPAC Name: 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid
• SMILES: COC(=O)C1=C(CN2CCOC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H24BrFN4O5S/c1-33-23(32)19-17(11-29-7-8-34-12-14(29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(25)10-16(15)24/h2,4,6,9-10,14,20H,3,5,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/t14-,20+/m0/s1
• InChIKey: NOPNOHVQDKFABO-VBKZILBWSA-N
• XLogP: 3.13
• 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	567.44
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid (CID 118409562) is 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid is COC(=O)C1=C(CN2CCOC[C@@H]2CCC(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br.

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

The InChIKey is NOPNOHVQDKFABO-VBKZILBWSA-N. The full InChI is InChI=1S/C23H24BrFN4O5S/c1-33-23(32)19-17(11-29-7-8-34-12-14(29)3-5-18(30)31)27-21(22-26-6-9-35-22)28-20(19)15-4-2-13(25)10-16(15)24/h2,4,6,9-10,14,20H,3,5,7-8,11-12H2,1H3,(H,27,28)(H,30,31)/t14-,20+/m0/s1.

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

3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid has a molecular weight of 567.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-4-[[(4S)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]propanoic acid is sourced from PubChem (CID 118409562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).