ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate

C25H30N6O4 — CID 59600370

IUPACethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C25H30N6O4/c1-3-34-23(33)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)28-24-26-18(2)27-25(29-24)31-13-11-30(12-14-31)15-16-32/h4-10,17,32H,3,11-16H2,1-2H3,(H,26,27,28,29)
InChIKeyYKYGZTIPJRKXHI-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.01
Rot. Bonds9

About ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate

ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate (PubChem CID 59600370) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
PubChem CID59600370
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Nameethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1
InChIInChI=1S/C25H30N6O4/c1-3-34-23(33)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)28-24-26-18(2)27-25(29-24)31-13-11-30(12-14-31)15-16-32/h4-10,17,32H,3,11-16H2,1-2H3,(H,26,27,28,29)
InChIKeyYKYGZTIPJRKXHI-UHFFFAOYSA-N
XLogP3.01
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The IUPAC name of ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate (CID 59600370) is ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate.
What is the SMILES notation for ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The canonical SMILES for ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate is CCOC(=O)c1cccc(Oc2ccc(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)cc2)c1.
What is the InChIKey of ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
The InChIKey is YKYGZTIPJRKXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-3-34-23(33)19-5-4-6-22(17-19)35-21-9-7-20(8-10-21)28-24-26-18(2)27-25(29-24)31-13-11-30(12-14-31)15-16-32/h4-10,17,32H,3,11-16H2,1-2H3,(H,26,27,28,29).
What are the key properties of ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate?
ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate has a molecular weight of 478.55 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]benzoate is sourced from PubChem (CID 59600370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).