2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine

C14H14BrN3 — CID 66302048

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)ncc1Br
InChIInChI=1S/C14H14BrN3/c1-2-16-14-12(15)8-17-13(18-14)11-7-9-5-3-4-6-10(9)11/h3-6,8,11H,2,7H2,1H3,(H,16,17,18)
InChIKeyCSGGZPCPODFHBQ-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.36
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine (PubChem CID 66302048) has the molecular formula C14H14BrN3 and a molecular weight of 304.19 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine
PubChem CID66302048
Molecular FormulaC14H14BrN3
Molecular Weight304.19 g/mol
Exact Mass303.04
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)ncc1Br
InChIInChI=1S/C14H14BrN3/c1-2-16-14-12(15)8-17-13(18-14)11-7-9-5-3-4-6-10(9)11/h3-6,8,11H,2,7H2,1H3,(H,16,17,18)
InChIKeyCSGGZPCPODFHBQ-UHFFFAOYSA-N
XLogP3.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine (CID 66302048) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine is CCNc1nc(C2Cc3ccccc32)ncc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine?
The InChIKey is CSGGZPCPODFHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3/c1-2-16-14-12(15)8-17-13(18-14)11-7-9-5-3-4-6-10(9)11/h3-6,8,11H,2,7H2,1H3,(H,16,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine has a molecular weight of 304.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine is sourced from PubChem (CID 66302048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).