(1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H28ClFN4O5S — CID 122484566

About (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

(1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 122484566) has the molecular formula C25H28ClFN4O5S and a molecular weight of 551.04 g/mol. Its IUPAC name is (1-oxo-1-propan-2-yloxypropan-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: (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 122484566
• Molecular Formula: C25H28ClFN4O5S
• Molecular Weight: 551.04 g/mol
• Exact Mass: 550.15
• IUPAC Name: (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC(C)OC(=O)C(C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H28ClFN4O5S/c1-14(2)35-24(32)15(3)36-25(33)20-19(13-31-7-9-34-10-8-31)29-22(23-28-6-11-37-23)30-21(20)17-5-4-16(27)12-18(17)26/h4-6,11-12,14-15,21H,7-10,13H2,1-3H3,(H,29,30)
• InChIKey: WUDMAIDIAYQMTR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.04
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-propan-2-yloxypropan-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 (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 122484566) is (1-oxo-1-propan-2-yloxypropan-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 (1-oxo-1-propan-2-yloxypropan-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 (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CC(C)OC(=O)C(C)OC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of (1-oxo-1-propan-2-yloxypropan-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 WUDMAIDIAYQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O5S/c1-14(2)35-24(32)15(3)36-25(33)20-19(13-31-7-9-34-10-8-31)29-22(23-28-6-11-37-23)30-21(20)17-5-4-16(27)12-18(17)26/h4-6,11-12,14-15,21H,7-10,13H2,1-3H3,(H,29,30).

What are the key properties of (1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

(1-oxo-1-propan-2-yloxypropan-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 551.04 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-propan-2-yloxypropan-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 122484566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).