4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

C29H26ClF2N3O5 — CID 21077774

About 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077774) has the molecular formula C29H26ClF2N3O5 and a molecular weight of 569.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 21077774
• Molecular Formula: C29H26ClF2N3O5
• Molecular Weight: 569.99 g/mol
• Exact Mass: 569.15
• IUPAC Name: 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)c2ccc(Oc3ccc(F)cc3F)cc2)C(=O)N1
• InChI: InChI=1S/C29H26ClF2N3O5/c1-17-26(28(37)38)27(19-4-2-5-20(30)14-19)35(29(39)34-17)13-3-12-33-16-24(36)18-6-9-22(10-7-18)40-25-11-8-21(31)15-23(25)32/h2,4-11,14-15,27,33H,3,12-13,16H2,1H3,(H,34,39)(H,37,38)
• InChIKey: HWIICFMTTQVSNZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.99
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077774) is 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)c2ccc(Oc3ccc(F)cc3F)cc2)C(=O)N1.

What is the InChIKey of 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is HWIICFMTTQVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N3O5/c1-17-26(28(37)38)27(19-4-2-5-20(30)14-19)35(29(39)34-17)13-3-12-33-16-24(36)18-6-9-22(10-7-18)40-25-11-8-21(31)15-23(25)32/h2,4-11,14-15,27,33H,3,12-13,16H2,1H3,(H,34,39)(H,37,38).

What are the key properties of 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 569.99 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-3-[3-[[2-[4-(2,4-difluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).