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

C21H19F2N5O3S — CID 145045211

IUPACN-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H19F2N5O3S/c1-11-9-16(12(2)8-14(11)26-19-24-6-3-7-25-19)29-20-27-18(28-32-20)13-4-5-15-17(10-13)31-21(22,23)30-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,24,25,26)
InChIKeyCCTPGJDGTBJNTC-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.70
Rot. Bonds4

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

N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145045211) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145045211
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC NameN-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCc1cc(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)c(C)cc1NC1=NCCCN1
InChIInChI=1S/C21H19F2N5O3S/c1-11-9-16(12(2)8-14(11)26-19-24-6-3-7-25-19)29-20-27-18(28-32-20)13-4-5-15-17(10-13)31-21(22,23)30-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,24,25,26)
InChIKeyCCTPGJDGTBJNTC-UHFFFAOYSA-N
XLogP4.70
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145045211) is N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-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-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Cc1cc(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)c(C)cc1NC1=NCCCN1.
What is the InChIKey of N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is CCTPGJDGTBJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-11-9-16(12(2)8-14(11)26-19-24-6-3-7-25-19)29-20-27-18(28-32-20)13-4-5-15-17(10-13)31-21(22,23)30-15/h4-5,8-10H,3,6-7H2,1-2H3,(H2,24,25,26).
What are the key properties of N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 459.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145045211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).