5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine

C13H11BrClN3O2 — CID 66296558

IUPAC5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1nc(-c2cc(Cl)c3c(c2)OCO3)nc(N)c1Br
InChIInChI=1S/C13H11BrClN3O2/c1-2-8-10(14)12(16)18-13(17-8)6-3-7(15)11-9(4-6)19-5-20-11/h3-4H,2,5H2,1H3,(H2,16,17,18)
InChIKeyCTDYVLHBPQCHSD-UHFFFAOYSA-N
MW356.61 g/mol
LogP3.43
Rot. Bonds2

About 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine

5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine (PubChem CID 66296558) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine
PubChem CID66296558
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1nc(-c2cc(Cl)c3c(c2)OCO3)nc(N)c1Br
InChIInChI=1S/C13H11BrClN3O2/c1-2-8-10(14)12(16)18-13(17-8)6-3-7(15)11-9(4-6)19-5-20-11/h3-4H,2,5H2,1H3,(H2,16,17,18)
InChIKeyCTDYVLHBPQCHSD-UHFFFAOYSA-N
XLogP3.43
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine (CID 66296558) is 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine is CCc1nc(-c2cc(Cl)c3c(c2)OCO3)nc(N)c1Br.
What is the InChIKey of 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine?
The InChIKey is CTDYVLHBPQCHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-2-8-10(14)12(16)18-13(17-8)6-3-7(15)11-9(4-6)19-5-20-11/h3-4H,2,5H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine?
5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine has a molecular weight of 356.61 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 66296558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).