1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione

C26H24ClN5O4 — CID 159389633

IUPAC1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
SMILESCCC(=O)Cn1c(=O)nc(Nc2ccc(Oc3ccc(C)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O4/c1-3-21(33)16-32-25(34)30-24(31(26(32)35)15-18-5-7-19(27)8-6-18)29-20-9-12-22(13-10-20)36-23-11-4-17(2)28-14-23/h4-14H,3,15-16H2,1-2H3,(H,29,30,34)
InChIKeyLLYGFSMOIPFQLY-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.33
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione (PubChem CID 159389633) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
PubChem CID159389633
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Name1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
SMILESCCC(=O)Cn1c(=O)nc(Nc2ccc(Oc3ccc(C)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H24ClN5O4/c1-3-21(33)16-32-25(34)30-24(31(26(32)35)15-18-5-7-19(27)8-6-18)29-20-9-12-22(13-10-20)36-23-11-4-17(2)28-14-23/h4-14H,3,15-16H2,1-2H3,(H,29,30,34)
InChIKeyLLYGFSMOIPFQLY-UHFFFAOYSA-N
XLogP4.33
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione (CID 159389633) is 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione is CCC(=O)Cn1c(=O)nc(Nc2ccc(Oc3ccc(C)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione?
The InChIKey is LLYGFSMOIPFQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-3-21(33)16-32-25(34)30-24(31(26(32)35)15-18-5-7-19(27)8-6-18)29-20-9-12-22(13-10-20)36-23-11-4-17(2)28-14-23/h4-14H,3,15-16H2,1-2H3,(H,29,30,34).
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione has a molecular weight of 505.96 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 159389633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).