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

C15H16BrN3O2 — CID 63560815

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(N)c1C
InChIInChI=1S/C15H16BrN3O2/c1-3-11-8(2)14(17)19-15(18-11)9-6-10(16)13-12(7-9)20-4-5-21-13/h6-7H,3-5H2,1-2H3,(H2,17,18,19)
InChIKeyAQDKEDFKTOKJII-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.13
Rot. Bonds2

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

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine (PubChem CID 63560815) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine
PubChem CID63560815
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(N)c1C
InChIInChI=1S/C15H16BrN3O2/c1-3-11-8(2)14(17)19-15(18-11)9-6-10(16)13-12(7-9)20-4-5-21-13/h6-7H,3-5H2,1-2H3,(H2,17,18,19)
InChIKeyAQDKEDFKTOKJII-UHFFFAOYSA-N
XLogP3.13
TPSA70.26 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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine (CID 63560815) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine is CCc1nc(-c2cc(Br)c3c(c2)OCCO3)nc(N)c1C.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is AQDKEDFKTOKJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-3-11-8(2)14(17)19-15(18-11)9-6-10(16)13-12(7-9)20-4-5-21-13/h6-7H,3-5H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 350.22 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 63560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).