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

C30H30ClN3O5 — CID 21077752

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

4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077752) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 21077752
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C(=O)N1
• InChI: InChI=1S/C30H30ClN3O5/c1-19-8-12-24(13-9-19)39-25-14-10-21(11-15-25)28(35)33(3)16-5-17-34-27(22-6-4-7-23(31)18-22)26(29(36)37)20(2)32-30(34)38/h4,6-15,18,27H,5,16-17H2,1-3H3,(H,32,38)(H,36,37)
• InChIKey: LOIUWKLDYGFEEM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077752) is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

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

The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccc(C)cc3)cc2)C(=O)N1.

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

The InChIKey is LOIUWKLDYGFEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-19-8-12-24(13-9-19)39-25-14-10-21(11-15-25)28(35)33(3)16-5-17-34-27(22-6-4-7-23(31)18-22)26(29(36)37)20(2)32-30(34)38/h4,6-15,18,27H,5,16-17H2,1-3H3,(H,32,38)(H,36,37).

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

4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-[4-(4-methylphenoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).