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

C21H20BrFN4O5S — CID 73331415

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

(3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 73331415) has the molecular formula C21H20BrFN4O5S and a molecular weight of 539.38 g/mol. Its IUPAC name is (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 73331415
• Molecular Formula: C21H20BrFN4O5S
• Molecular Weight: 539.38 g/mol
• Exact Mass: 538.03
• IUPAC Name: (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)cc1F
• InChI: InChI=1S/C21H20BrFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(22)8-13(12)23/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1
• InChIKey: IUEZQLKVELHHHH-RDJZCZTQSA-N
• XLogP: 2.35
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 73331415) is (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

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

The canonical SMILES for (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Br)cc1F.

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

The InChIKey is IUEZQLKVELHHHH-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20BrFN4O5S/c1-31-21(30)16-14(9-27-5-6-32-10-15(27)20(28)29)25-18(19-24-4-7-33-19)26-17(16)12-3-2-11(22)8-13(12)23/h2-4,7-8,15,17H,5-6,9-10H2,1H3,(H,25,26)(H,28,29)/t15-,17-/m0/s1.

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

(3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 539.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 73331415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).