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

C27H24N6O5 — CID 130278425

IUPACmethyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cc(C#N)ccn3)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H24N6O5/c1-18-3-5-19(6-4-18)17-33-25(31-26(35)32(27(33)36)14-12-24(34)37-2)30-21-7-9-22(10-8-21)38-23-15-20(16-28)11-13-29-23/h3-11,13,15H,12,14,17H2,1-2H3,(H,30,31,35)
InChIKeyLKQGXLNMMQZCFL-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.13
Rot. Bonds9

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

methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (PubChem CID 130278425) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
PubChem CID130278425
Molecular FormulaC27H24N6O5
Molecular Weight512.53 g/mol
Exact Mass512.18
IUPAC Namemethyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cc(C#N)ccn3)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H24N6O5/c1-18-3-5-19(6-4-18)17-33-25(31-26(35)32(27(33)36)14-12-24(34)37-2)30-21-7-9-22(10-8-21)38-23-15-20(16-28)11-13-29-23/h3-11,13,15H,12,14,17H2,1-2H3,(H,30,31,35)
InChIKeyLKQGXLNMMQZCFL-UHFFFAOYSA-N
XLogP3.13
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate (CID 130278425) is methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is COC(=O)CCn1c(=O)nc(Nc2ccc(Oc3cc(C#N)ccn3)cc2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
The InChIKey is LKQGXLNMMQZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-18-3-5-19(6-4-18)17-33-25(31-26(35)32(27(33)36)14-12-24(34)37-2)30-21-7-9-22(10-8-21)38-23-15-20(16-28)11-13-29-23/h3-11,13,15H,12,14,17H2,1-2H3,(H,30,31,35).
What are the key properties of methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate?
methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate has a molecular weight of 512.53 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[(4-cyano-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate is sourced from PubChem (CID 130278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).