5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine

C14H13Br2N3O2 — CID 66302391

IUPAC5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(C)c1Br
InChIInChI=1S/C14H13Br2N3O2/c1-7-11(16)14(17-2)19-13(18-7)8-5-9(15)12-10(6-8)20-3-4-21-12/h5-6H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyYTSWLUFRQXDWQB-UHFFFAOYSA-N
MW415.09 g/mol
LogP3.79
Rot. Bonds2

About 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine

5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine (PubChem CID 66302391) has the molecular formula C14H13Br2N3O2 and a molecular weight of 415.09 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine
PubChem CID66302391
Molecular FormulaC14H13Br2N3O2
Molecular Weight415.09 g/mol
Exact Mass412.94
IUPAC Name5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(C)c1Br
InChIInChI=1S/C14H13Br2N3O2/c1-7-11(16)14(17-2)19-13(18-7)8-5-9(15)12-10(6-8)20-3-4-21-12/h5-6H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyYTSWLUFRQXDWQB-UHFFFAOYSA-N
XLogP3.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.09
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine (CID 66302391) is 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine is CNc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(C)c1Br.
What is the InChIKey of 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine?
The InChIKey is YTSWLUFRQXDWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O2/c1-7-11(16)14(17-2)19-13(18-7)8-5-9(15)12-10(6-8)20-3-4-21-12/h5-6H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine?
5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine has a molecular weight of 415.09 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 66302391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).