N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C17H11N3O2S — CID 71453129

IUPACN-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H11N3O2S/c1-2-4-14-11(3-1)15-16(23-14)17(19-8-18-15)20-10-5-6-12-13(7-10)22-9-21-12/h1-8H,9H2,(H,18,19,20)
InChIKeyJPXJJCVIMPLNJV-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.32
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 71453129) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID71453129
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12
InChIInChI=1S/C17H11N3O2S/c1-2-4-14-11(3-1)15-16(23-14)17(19-8-18-15)20-10-5-6-12-13(7-10)22-9-21-12/h1-8H,9H2,(H,18,19,20)
InChIKeyJPXJJCVIMPLNJV-UHFFFAOYSA-N
XLogP4.32
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
CID 5328406
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 71453129) is N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is c1ccc2c(c1)sc1c(Nc3ccc4c(c3)OCO4)ncnc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is JPXJJCVIMPLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c1-2-4-14-11(3-1)15-16(23-14)17(19-8-18-15)20-10-5-6-12-13(7-10)22-9-21-12/h1-8H,9H2,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 321.36 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 71453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).