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

C29H27ClFN3O5 — CID 21077777

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

4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077777) has the molecular formula C29H27ClFN3O5 and a molecular weight of 552.00 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 21077777
• Molecular Formula: C29H27ClFN3O5
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.16
• IUPAC Name: 4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)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)cc3)cc2)C(=O)N1
• InChI: InChI=1S/C29H27ClFN3O5/c1-18-26(28(36)37)27(20-4-2-5-21(30)16-20)34(29(38)33-18)15-3-14-32-17-25(35)19-6-10-23(11-7-19)39-24-12-8-22(31)9-13-24/h2,4-13,16,27,32H,3,14-15,17H2,1H3,(H,33,38)(H,36,37)
• InChIKey: FFZUVIAYWHOJLP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	5.56
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-(4-fluorophenoxy)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-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077777) is 4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)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)cc3)cc2)C(=O)N1.

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

The InChIKey is FFZUVIAYWHOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O5/c1-18-26(28(36)37)27(20-4-2-5-21(30)16-20)34(29(38)33-18)15-3-14-32-17-25(35)19-6-10-23(11-7-19)39-24-12-8-22(31)9-13-24/h2,4-13,16,27,32H,3,14-15,17H2,1H3,(H,33,38)(H,36,37).

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

4-(3-chlorophenyl)-3-[3-[[2-[4-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 552.00 g/mol, XLogP of 5.56, 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-(4-fluorophenoxy)phenyl]-2-oxoethyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).