N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C15H13N3O2S — CID 3457853

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIInChI=1S/C15H13N3O2S/c1-2-4-13-12(3-1)19-8-10(20-13)7-16-14-11-5-6-21-15(11)18-9-17-14/h1-6,9-10H,7-8H2,(H,16,17,18)
InChIKeyRRLUKZIJKWOVBH-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.94
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 3457853) has the molecular formula C15H13N3O2S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID3457853
Molecular FormulaC15H13N3O2S
Molecular Weight299.35 g/mol
Exact Mass299.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIInChI=1S/C15H13N3O2S/c1-2-4-13-12(3-1)19-8-10(20-13)7-16-14-11-5-6-21-15(11)18-9-17-14/h1-6,9-10H,7-8H2,(H,16,17,18)
InChIKeyRRLUKZIJKWOVBH-UHFFFAOYSA-N
XLogP2.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 3457853) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RRLUKZIJKWOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-4-13-12(3-1)19-8-10(20-13)7-16-14-11-5-6-21-15(11)18-9-17-14/h1-6,9-10H,7-8H2,(H,16,17,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 299.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3457853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).