methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

C27H24ClN5O6 — CID 121295674

IUPACmethyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cccc(C(C)=O)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H24ClN5O6/c1-17(34)22-4-3-5-23(30-22)39-21-12-10-20(11-13-21)29-25-31-26(36)32(15-14-24(35)38-2)27(37)33(25)16-18-6-8-19(28)9-7-18/h3-13H,14-16H2,1-2H3,(H,29,31,36)
InChIKeyQJXQUDLXIKYZBY-UHFFFAOYSA-N
MW549.97 g/mol
LogP3.80
Rot. Bonds10

About methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate

methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 121295674) has the molecular formula C27H24ClN5O6 and a molecular weight of 549.97 g/mol. Its IUPAC name is methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
PubChem CID121295674
Molecular FormulaC27H24ClN5O6
Molecular Weight549.97 g/mol
Exact Mass549.14
IUPAC Namemethyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cccc(C(C)=O)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C27H24ClN5O6/c1-17(34)22-4-3-5-23(30-22)39-21-12-10-20(11-13-21)29-25-31-26(36)32(15-14-24(35)38-2)27(37)33(25)16-18-6-8-19(28)9-7-18/h3-13H,14-16H2,1-2H3,(H,29,31,36)
InChIKeyQJXQUDLXIKYZBY-UHFFFAOYSA-N
XLogP3.80
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
methyl 3-[4-[4-[(6-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945709
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylate
CID 130278430
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
CID 118945626
1-[(4-chlorophenyl)methyl]-6-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-3-[[(2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1,3,5-triazine-2,4-dione
CID 167230027
cis-(1S,2S)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 167230028
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295541
5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 118945458
5-[4-[[1-[(4-chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 130278368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 121295674) is methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cccc(C(C)=O)n3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The InChIKey is QJXQUDLXIKYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O6/c1-17(34)22-4-3-5-23(30-22)39-21-12-10-20(11-13-21)29-25-31-26(36)32(15-14-24(35)38-2)27(37)33(25)16-18-6-8-19(28)9-7-18/h3-13H,14-16H2,1-2H3,(H,29,31,36).
What are the key properties of methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 549.97 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[(6-acetyl-2-pyridinyl)oxy]anilino]-3-[(4-chlorophenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 121295674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).