N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C24H27N5O2S — CID 70197507

IUPACN-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1ccc(Oc2cc(C)c(OCCNc3c(C)c(C)nc4ncnn34)c(C)c2)cc1
InChIInChI=1S/C24H27N5O2S/c1-15-12-20(31-19-6-8-21(32-5)9-7-19)13-16(2)22(15)30-11-10-25-23-17(3)18(4)28-24-26-14-27-29(23)24/h6-9,12-14,25H,10-11H2,1-5H3
InChIKeyQBPRMRALNCONPX-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.36
Rot. Bonds8

About N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70197507) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID70197507
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1ccc(Oc2cc(C)c(OCCNc3c(C)c(C)nc4ncnn34)c(C)c2)cc1
InChIInChI=1S/C24H27N5O2S/c1-15-12-20(31-19-6-8-21(32-5)9-7-19)13-16(2)22(15)30-11-10-25-23-17(3)18(4)28-24-26-14-27-29(23)24/h6-9,12-14,25H,10-11H2,1-5H3
InChIKeyQBPRMRALNCONPX-UHFFFAOYSA-N
XLogP5.36
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine 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 N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 70197507) is N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CSc1ccc(Oc2cc(C)c(OCCNc3c(C)c(C)nc4ncnn34)c(C)c2)cc1.
What is the InChIKey of N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QBPRMRALNCONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-15-12-20(31-19-6-8-21(32-5)9-7-19)13-16(2)22(15)30-11-10-25-23-17(3)18(4)28-24-26-14-27-29(23)24/h6-9,12-14,25H,10-11H2,1-5H3.
What are the key properties of N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 449.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,6-dimethyl-4-(4-methylsulfanylphenoxy)phenoxy]ethyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).