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

C22H22BrFN4O6 — CID 73330682

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

(3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 73330682) has the molecular formula C22H22BrFN4O6 and a molecular weight of 537.34 g/mol. Its IUPAC name is (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 73330682
• Molecular Formula: C22H22BrFN4O6
• Molecular Weight: 537.34 g/mol
• Exact Mass: 536.07
• IUPAC Name: (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncoc2C)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C22H22BrFN4O6/c1-11-18(25-10-34-11)20-26-15(8-28-5-6-33-9-16(28)21(29)30)17(22(31)32-2)19(27-20)13-4-3-12(24)7-14(13)23/h3-4,7,10,16,19H,5-6,8-9H2,1-2H3,(H,26,27)(H,29,30)/t16-,19-/m0/s1
• InChIKey: SUMAYXOHWQYSPS-LPHOPBHVSA-N
• XLogP: 2.19
• TPSA: 126.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 73330682) is (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

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

The canonical SMILES for (3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncoc2C)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is SUMAYXOHWQYSPS-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H22BrFN4O6/c1-11-18(25-10-34-11)20-26-15(8-28-5-6-33-9-16(28)21(29)30)17(22(31)32-2)19(27-20)13-4-3-12(24)7-14(13)23/h3-4,7,10,16,19H,5-6,8-9H2,1-2H3,(H,26,27)(H,29,30)/t16-,19-/m0/s1.

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

(3S)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 537.34 g/mol, XLogP of 2.19, 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-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(5-methyl-1,3-oxazol-4-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 73330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).