2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid

C24H26ClFN4O6S — CID 138731905

About 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid

2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid (PubChem CID 138731905) has the molecular formula C24H26ClFN4O6S and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid
• PubChem CID: 138731905
• Molecular Formula: C24H26ClFN4O6S
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.12
• IUPAC Name: 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H26ClFN4O6S/c1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25/h3-5,8-9,15,21H,2,6-7,10-13H2,1H3,(H,28,29)(H,31,32)/t15?,21-/m0/s1
• InChIKey: SBTIKJBKDSJJPE-FXMQYSIJSA-N
• XLogP: 2.65
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid (CID 138731905) is 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid is CCOC(=O)C1=C(CN2CCOC(COCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid?

The InChIKey is SBTIKJBKDSJJPE-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H26ClFN4O6S/c1-2-35-24(33)20-18(11-30-6-7-36-15(10-30)12-34-13-19(31)32)28-22(23-27-5-8-37-23)29-21(20)16-4-3-14(26)9-17(16)25/h3-5,8-9,15,21H,2,6-7,10-13H2,1H3,(H,28,29)(H,31,32)/t15?,21-/m0/s1.

What are the key properties of 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid?

2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid has a molecular weight of 553.01 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 138731905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).