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

C25H27ClFN3O5 — CID 21077769

IUPAC4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)CCOc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C25H27ClFN3O5/c1-16-22(24(32)33)23(17-4-2-5-18(26)14-17)30(25(34)29-16)12-3-11-28-15-20(31)10-13-35-21-8-6-19(27)7-9-21/h2,4-9,14,23,28H,3,10-13,15H2,1H3,(H,29,34)(H,32,33)
InChIKeyGZLCMXVTGDYLAF-UHFFFAOYSA-N
MW503.96 g/mol
LogP3.92
Rot. Bonds12

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

4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 21077769) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID21077769
Molecular FormulaC25H27ClFN3O5
Molecular Weight503.96 g/mol
Exact Mass503.16
IUPAC Name4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCNCC(=O)CCOc2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C25H27ClFN3O5/c1-16-22(24(32)33)23(17-4-2-5-18(26)14-17)30(25(34)29-16)12-3-11-28-15-20(31)10-13-35-21-8-6-19(27)7-9-21/h2,4-9,14,23,28H,3,10-13,15H2,1H3,(H,29,34)(H,32,33)
InChIKeyGZLCMXVTGDYLAF-UHFFFAOYSA-N
XLogP3.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 53.92
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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Related Compounds

4-Methoxybenzyl 4-(3-chlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855423
ethyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461426
Ethyl 4-{2-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2938499
methyl 4-(4-chlorophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461421
(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10281482
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009
4-(3-Chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077758
4-(3-Chlorophenyl)-3-[3-[[4-(2,4-difluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077765
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
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
4-(3-Chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077781
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66768161

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 21077769) is 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]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)CCOc2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is GZLCMXVTGDYLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-16-22(24(32)33)23(17-4-2-5-18(26)14-17)30(25(34)29-16)12-3-11-28-15-20(31)10-13-35-21-8-6-19(27)7-9-21/h2,4-9,14,23,28H,3,10-13,15H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 503.96 g/mol, XLogP of 3.92, 12 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-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 21077769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).