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

C24H25ClFN3O5 — CID 21077781

IUPAC4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)COc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C24H25ClFN3O5/c1-15-21(23(31)32)22(16-4-2-5-17(25)12-16)29(24(33)28-15)11-3-10-27-13-19(30)14-34-20-8-6-18(26)7-9-20/h2,4-9,12,22,27H,3,10-11,13-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyGKRCNAVMWGQYGM-UHFFFAOYSA-N
MW489.93 g/mol
LogP3.53
Rot. Bonds11

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

4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077781) has the molecular formula C24H25ClFN3O5 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077781
Molecular FormulaC24H25ClFN3O5
Molecular Weight489.93 g/mol
Exact Mass489.15
IUPAC Name4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)COc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C24H25ClFN3O5/c1-15-21(23(31)32)22(16-4-2-5-17(25)12-16)29(24(33)28-15)11-3-10-27-13-19(30)14-34-20-8-6-18(26)7-9-20/h2,4-9,12,22,27H,3,10-11,13-14H2,1H3,(H,28,33)(H,31,32)
InChIKeyGKRCNAVMWGQYGM-UHFFFAOYSA-N
XLogP3.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077781) is 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]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)COc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is GKRCNAVMWGQYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5/c1-15-21(23(31)32)22(16-4-2-5-17(25)12-16)29(24(33)28-15)11-3-10-27-13-19(30)14-34-20-8-6-18(26)7-9-20/h2,4-9,12,22,27H,3,10-11,13-14H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 489.93 g/mol, XLogP of 3.53, 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-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).