2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine

C15H16BrN3O2 — CID 62190794

IUPAC2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(-c2cc(Br)c3c(c2)OCCCO3)n1
InChIInChI=1S/C15H16BrN3O2/c1-9-6-13(17-2)19-15(18-9)10-7-11(16)14-12(8-10)20-4-3-5-21-14/h6-8H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyVJEURFLFJPZFEI-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.42
Rot. Bonds2

About 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine (PubChem CID 62190794) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine
PubChem CID62190794
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(-c2cc(Br)c3c(c2)OCCCO3)n1
InChIInChI=1S/C15H16BrN3O2/c1-9-6-13(17-2)19-15(18-9)10-7-11(16)14-12(8-10)20-4-3-5-21-14/h6-8H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyVJEURFLFJPZFEI-UHFFFAOYSA-N
XLogP3.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine (CID 62190794) is 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine is CNc1cc(C)nc(-c2cc(Br)c3c(c2)OCCCO3)n1.
What is the InChIKey of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine?
The InChIKey is VJEURFLFJPZFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-9-6-13(17-2)19-15(18-9)10-7-11(16)14-12(8-10)20-4-3-5-21-14/h6-8H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine?
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine has a molecular weight of 350.22 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 62190794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).