ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate

C26H28N4O5 — CID 58578769

IUPACethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H28N4O5/c1-4-34-23(31)6-5-13-29-25(32)28-24(27-21-11-12-22-20(15-21)14-18(3)35-22)30(26(29)33)16-19-9-7-17(2)8-10-19/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,27,28,32)
InChIKeyQAOPNPIBCQMJAJ-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.90
Rot. Bonds9

About ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate

ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate (PubChem CID 58578769) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate
PubChem CID58578769
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Nameethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C26H28N4O5/c1-4-34-23(31)6-5-13-29-25(32)28-24(27-21-11-12-22-20(15-21)14-18(3)35-22)30(26(29)33)16-19-9-7-17(2)8-10-19/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,27,28,32)
InChIKeyQAOPNPIBCQMJAJ-UHFFFAOYSA-N
XLogP3.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate (CID 58578769) is ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)nc(Nc2ccc3oc(C)cc3c2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate?
The InChIKey is QAOPNPIBCQMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-4-34-23(31)6-5-13-29-25(32)28-24(27-21-11-12-22-20(15-21)14-18(3)35-22)30(26(29)33)16-19-9-7-17(2)8-10-19/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,27,28,32).
What are the key properties of ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate?
ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate has a molecular weight of 476.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]butanoate is sourced from PubChem (CID 58578769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).