4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C25H25ClF2N4O5 — CID 118118222

About 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 118118222) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 118118222
• Molecular Formula: C25H25ClF2N4O5
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2ncc(C)cc2F)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H25ClF2N4O5/c1-3-37-25(35)20-18(11-32-6-7-36-12-19(32)24(33)34)30-23(22-17(28)8-13(2)10-29-22)31-21(20)15-5-4-14(27)9-16(15)26/h4-5,8-10,19,21H,3,6-7,11-12H2,1-2H3,(H,30,31)(H,33,34)
• InChIKey: YYACZCNENMDOAB-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 118118222) is 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

What is the SMILES notation for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The canonical SMILES for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2ncc(C)cc2F)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The InChIKey is YYACZCNENMDOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-3-37-25(35)20-18(11-32-6-7-36-12-19(32)24(33)34)30-23(22-17(28)8-13(2)10-29-22)31-21(20)15-5-4-14(27)9-16(15)26/h4-5,8-10,19,21H,3,6-7,11-12H2,1-2H3,(H,30,31)(H,33,34).

What are the key properties of 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 534.95 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 118118222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).