N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide

C25H23ClN6O4 — CID 118945419

IUPACN-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide
SMILESCCn1c(=O)nc(Nc2ccc(Oc3ccc(NC(C)=O)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H23ClN6O4/c1-3-31-24(34)30-23(32(25(31)35)15-17-4-6-18(26)7-5-17)29-19-8-10-20(11-9-19)36-21-12-13-22(27-14-21)28-16(2)33/h4-14H,3,15H2,1-2H3,(H,27,28,33)(H,29,30,34)
InChIKeyIMGZUMNOQYGZAY-UHFFFAOYSA-N
MW506.95 g/mol
LogP4.02
Rot. Bonds8

About N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide

N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide (PubChem CID 118945419) has the molecular formula C25H23ClN6O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide
PubChem CID118945419
Molecular FormulaC25H23ClN6O4
Molecular Weight506.95 g/mol
Exact Mass506.15
IUPAC NameN-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide
SMILESCCn1c(=O)nc(Nc2ccc(Oc3ccc(NC(C)=O)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H23ClN6O4/c1-3-31-24(34)30-23(32(25(31)35)15-17-4-6-18(26)7-5-17)29-19-8-10-20(11-9-19)36-21-12-13-22(27-14-21)28-16(2)33/h4-14H,3,15H2,1-2H3,(H,27,28,33)(H,29,30,34)
InChIKeyIMGZUMNOQYGZAY-UHFFFAOYSA-N
XLogP4.02
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide (CID 118945419) is N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide is CCn1c(=O)nc(Nc2ccc(Oc3ccc(NC(C)=O)nc3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide?
The InChIKey is IMGZUMNOQYGZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O4/c1-3-31-24(34)30-23(32(25(31)35)15-17-4-6-18(26)7-5-17)29-19-8-10-20(11-9-19)36-21-12-13-22(27-14-21)28-16(2)33/h4-14H,3,15H2,1-2H3,(H,27,28,33)(H,29,30,34).
What are the key properties of N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide?
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide has a molecular weight of 506.95 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 118945419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).