4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C24H26ClFN4O6S — CID 146463768

About 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146463768) has the molecular formula C24H26ClFN4O6S and a molecular weight of 553.01 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146463768
• Molecular Formula: C24H26ClFN4O6S
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.12
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CCOC(=O)C(CC1=C(C(=O)O)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H26ClFN4O6S/c1-5-35-22(33)16(29-23(34)36-24(2,3)4)11-15-17(21(31)32)18(13-7-6-12(26)10-14(13)25)30-19(28-15)20-27-8-9-37-20/h6-10,16,18H,5,11H2,1-4H3,(H,28,30)(H,29,34)(H,31,32)
• InChIKey: OZZITCBOYBGMCC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 139.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146463768) is 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CCOC(=O)C(CC1=C(C(=O)O)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1)NC(=O)OC(C)(C)C.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is OZZITCBOYBGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O6S/c1-5-35-22(33)16(29-23(34)36-24(2,3)4)11-15-17(21(31)32)18(13-7-6-12(26)10-14(13)25)30-19(28-15)20-27-8-9-37-20/h6-10,16,18H,5,11H2,1-4H3,(H,28,30)(H,29,34)(H,31,32).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 553.01 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-6-[3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146463768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).