4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid

C24H26FN3O5 — CID 175678711

IUPAC4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
SMILESCOc1cccc(-c2c(C)[nH]c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIInChI=1S/C24H26FN3O5/c1-15-21(17-10-6-11-19(33-2)22(17)25)23(31)28(24(32)27-15)14-18(16-8-4-3-5-9-16)26-13-7-12-20(29)30/h3-6,8-11,18,26H,7,12-14H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyWSIOIBFWIMLREI-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.86
Rot. Bonds10

About 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid

4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid (PubChem CID 175678711) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
PubChem CID175678711
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Name4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
SMILESCOc1cccc(-c2c(C)[nH]c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIInChI=1S/C24H26FN3O5/c1-15-21(17-10-6-11-19(33-2)22(17)25)23(31)28(24(32)27-15)14-18(16-8-4-3-5-9-16)26-13-7-12-20(29)30/h3-6,8-11,18,26H,7,12-14H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyWSIOIBFWIMLREI-UHFFFAOYSA-N
XLogP2.86
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 159812826
4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 22064483
3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propanoic acid
CID 25156946
sodium 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
CID 24785956
4-[[(1R)-2-[(2R,4R)-5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dihydroxy-6-methyl-2,4-dihydropyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid
CID 166060502
4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanal
CID 170436003
4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethoxy]amino]butanoic acid
CID 167278377
3,4,4-trideuterio-4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 164832253
4-[(2-methoxy-1-phenylethyl)amino]butanoic acid
CID 103913559
sodium 3-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[(2-fluoro-6-methylphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]propyl formate
CID 169427102
4-[[2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanenitrile
CID 155146332
2,2,4-trideuterio-4-[[(1S)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
CID 164832254

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid (CID 175678711) is 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid is COc1cccc(-c2c(C)[nH]c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F.
What is the InChIKey of 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
The InChIKey is WSIOIBFWIMLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-15-21(17-10-6-11-19(33-2)22(17)25)23(31)28(24(32)27-15)14-18(16-8-4-3-5-9-16)26-13-7-12-20(29)30/h3-6,8-11,18,26H,7,12-14H2,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid?
4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid has a molecular weight of 455.49 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(2-fluoro-3-methoxyphenyl)-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 175678711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).