[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H26ClFN4O5S — CID 122513737

About [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 122513737) has the molecular formula C24H26ClFN4O5S and a molecular weight of 537.01 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 122513737
• Molecular Formula: C24H26ClFN4O5S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.13
• IUPAC Name: [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)[C@@H](C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H26ClFN4O5S/c1-3-34-23(31)14(2)35-24(32)19-18(13-30-7-9-33-10-8-30)28-21(22-27-6-11-36-22)29-20(19)16-5-4-15(26)12-17(16)25/h4-6,11-12,14,20H,3,7-10,13H2,1-2H3,(H,28,29)/t14-,20?/m1/s1
• InChIKey: CNHLIRVIRKRMPT-QMRFKDRMSA-N
• XLogP: 3.11
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 122513737) is [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)[C@@H](C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CNHLIRVIRKRMPT-QMRFKDRMSA-N. The full InChI is InChI=1S/C24H26ClFN4O5S/c1-3-34-23(31)14(2)35-24(32)19-18(13-30-7-9-33-10-8-30)28-21(22-27-6-11-36-22)29-20(19)16-5-4-15(26)12-17(16)25/h4-6,11-12,14,20H,3,7-10,13H2,1-2H3,(H,28,29)/t14-,20?/m1/s1.

What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 537.01 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 122513737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).