3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine

C20H21N5OS — CID 166629347

IUPAC3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Oc2ccccc2-c2nsc(NC3=NCCCN3)n2)c(C)c1
InChIInChI=1S/C20H21N5OS/c1-13-8-9-16(14(2)12-13)26-17-7-4-3-6-15(17)18-23-20(27-25-18)24-19-21-10-5-11-22-19/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPVSLIBCEOBESCW-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.38
Rot. Bonds4

About 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine

3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine (PubChem CID 166629347) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine
PubChem CID166629347
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine
SMILESCc1ccc(Oc2ccccc2-c2nsc(NC3=NCCCN3)n2)c(C)c1
InChIInChI=1S/C20H21N5OS/c1-13-8-9-16(14(2)12-13)26-17-7-4-3-6-15(17)18-23-20(27-25-18)24-19-21-10-5-11-22-19/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyPVSLIBCEOBESCW-UHFFFAOYSA-N
XLogP4.38
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine (CID 166629347) is 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine is Cc1ccc(Oc2ccccc2-c2nsc(NC3=NCCCN3)n2)c(C)c1.
What is the InChIKey of 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PVSLIBCEOBESCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13-8-9-16(14(2)12-13)26-17-7-4-3-6-15(17)18-23-20(27-25-18)24-19-21-10-5-11-22-19/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine?
3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine has a molecular weight of 379.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 166629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).