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

C28H26ClN3O5 — CID 21077762

IUPAC4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C28H26ClN3O5/c1-18-24(27(34)35)25(20-7-5-8-21(29)17-20)32(28(36)31-18)16-6-15-30-26(33)19-11-13-23(14-12-19)37-22-9-3-2-4-10-22/h2-5,7-14,17,25H,6,15-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyLPWNKRMXXHIIAK-UHFFFAOYSA-N
MW519.99 g/mol
LogP5.38
Rot. Bonds9

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

4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077762) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077762
Molecular FormulaC28H26ClN3O5
Molecular Weight519.99 g/mol
Exact Mass519.16
IUPAC Name4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C28H26ClN3O5/c1-18-24(27(34)35)25(20-7-5-8-21(29)17-20)32(28(36)31-18)16-6-15-30-26(33)19-11-13-23(14-12-19)37-22-9-3-2-4-10-22/h2-5,7-14,17,25H,6,15-16H2,1H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyLPWNKRMXXHIIAK-UHFFFAOYSA-N
XLogP5.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077762) is 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNC(=O)c2ccc(Oc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is LPWNKRMXXHIIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c1-18-24(27(34)35)25(20-7-5-8-21(29)17-20)32(28(36)31-18)16-6-15-30-26(33)19-11-13-23(14-12-19)37-22-9-3-2-4-10-22/h2-5,7-14,17,25H,6,15-16H2,1H3,(H,30,33)(H,31,36)(H,34,35).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 519.99 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).