2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

C26H25ClN6O6 — CID 130279126

IUPAC2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc(Oc2ccc(Nc3nc(=O)n(CC(=O)NCCO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C26H25ClN6O6/c1-38-23-11-10-21(14-29-23)39-20-8-6-19(7-9-20)30-24-31-25(36)33(16-22(35)28-12-13-34)26(37)32(24)15-17-2-4-18(27)5-3-17/h2-11,14,34H,12-13,15-16H2,1H3,(H,28,35)(H,30,31,36)
InChIKeyJLXFWJLTTSWLJQ-UHFFFAOYSA-N
MW552.98 g/mol
LogP2.15
Rot. Bonds11

About 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 130279126) has the molecular formula C26H25ClN6O6 and a molecular weight of 552.98 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID130279126
Molecular FormulaC26H25ClN6O6
Molecular Weight552.98 g/mol
Exact Mass552.15
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCOc1ccc(Oc2ccc(Nc3nc(=O)n(CC(=O)NCCO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1
InChIInChI=1S/C26H25ClN6O6/c1-38-23-11-10-21(14-29-23)39-20-8-6-19(7-9-20)30-24-31-25(36)33(16-22(35)28-12-13-34)26(37)32(24)15-17-2-4-18(27)5-3-17/h2-11,14,34H,12-13,15-16H2,1H3,(H,28,35)(H,30,31,36)
InChIKeyJLXFWJLTTSWLJQ-UHFFFAOYSA-N
XLogP2.15
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide (CID 130279126) is 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc(Oc2ccc(Nc3nc(=O)n(CC(=O)NCCO)c(=O)n3Cc3ccc(Cl)cc3)cc2)cn1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is JLXFWJLTTSWLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O6/c1-38-23-11-10-21(14-29-23)39-20-8-6-19(7-9-20)30-24-31-25(36)33(16-22(35)28-12-13-34)26(37)32(24)15-17-2-4-18(27)5-3-17/h2-11,14,34H,12-13,15-16H2,1H3,(H,28,35)(H,30,31,36).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 552.98 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-4-[4-[(6-methoxy-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 130279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).