ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

C25H33FN4O5S — CID 144930182

About ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (PubChem CID 144930182) has the molecular formula C25H33FN4O5S and a molecular weight of 520.63 g/mol. Its IUPAC name is ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• PubChem CID: 144930182
• Molecular Formula: C25H33FN4O5S
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.22
• IUPAC Name: ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• SMILES: CC.COC(=O)C1=C(CN2CCOC(CCC(=O)O)C2)NC(c2nccs2)=NC1.Fc1ccccc1
• InChI: InChI=1S/C17H22N4O5S.C6H5F.C2H6/c1-25-17(24)12-8-19-15(16-18-4-7-27-16)20-13(12)10-21-5-6-26-11(9-21)2-3-14(22)23;7-6-4-2-1-3-5-6;1-2/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,19,20)(H,22,23);1-5H;1-2H3
• InChIKey: FPRFPZBIJQJOEW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (CID 144930182) is ethane;fluorobenzene;3-[4-[[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 ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The canonical SMILES for ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is CC.COC(=O)C1=C(CN2CCOC(CCC(=O)O)C2)NC(c2nccs2)=NC1.Fc1ccccc1.

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

The InChIKey is FPRFPZBIJQJOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S.C6H5F.C2H6/c1-25-17(24)12-8-19-15(16-18-4-7-27-16)20-13(12)10-21-5-6-26-11(9-21)2-3-14(22)23;7-6-4-2-1-3-5-6;1-2/h4,7,11H,2-3,5-6,8-10H2,1H3,(H,19,20)(H,22,23);1-5H;1-2H3.

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

ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid has a molecular weight of 520.63 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluorobenzene;3-[4-[[5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 144930182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).