N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C22H23N5O3S — CID 145045262

IUPACN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4c(c3)OCCO4)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C22H23N5O3S/c1-13-11-18(14(2)10-16(13)25-21-23-6-3-7-24-21)30-22-26-20(27-31-22)15-4-5-17-19(12-15)29-9-8-28-17/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyYBINJYYEKIKONI-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.15
Rot. Bonds4

About N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045262) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045262
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4c(c3)OCCO4)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C22H23N5O3S/c1-13-11-18(14(2)10-16(13)25-21-23-6-3-7-24-21)30-22-26-20(27-31-22)15-4-5-17-19(12-15)29-9-8-28-17/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,25)
InChIKeyYBINJYYEKIKONI-UHFFFAOYSA-N
XLogP4.15
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045262) is N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc4c(c3)OCCO4)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is YBINJYYEKIKONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-11-18(14(2)10-16(13)25-21-23-6-3-7-24-21)30-22-26-20(27-31-22)15-4-5-17-19(12-15)29-9-8-28-17/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,25).
What are the key properties of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 437.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).