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

C12H10BrN3 — CID 66304070

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine
SMILESNc1nc(C2Cc3ccccc32)ncc1Br
InChIInChI=1S/C12H10BrN3/c13-10-6-15-12(16-11(10)14)9-5-7-3-1-2-4-8(7)9/h1-4,6,9H,5H2,(H2,14,15,16)
InChIKeyABGMAOGAUBIZNW-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.51
Rot. Bonds1

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine (PubChem CID 66304070) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine
PubChem CID66304070
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine
SMILESNc1nc(C2Cc3ccccc32)ncc1Br
InChIInChI=1S/C12H10BrN3/c13-10-6-15-12(16-11(10)14)9-5-7-3-1-2-4-8(7)9/h1-4,6,9H,5H2,(H2,14,15,16)
InChIKeyABGMAOGAUBIZNW-UHFFFAOYSA-N
XLogP2.51
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethylpyrimidin-4-amine
CID 66302048
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-thiadiazol-5-amine
CID 64981736
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813750
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-(chloromethyl)-4-cyclopropylpyrimidine
CID 114205477
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,2-oxazol-3-amine
CID 66394653
5-bromo-2-(4,4-dimethylcyclohexyl)pyrimidin-4-amine
CID 66303875
2-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrimidin-4-amine
CID 140627468
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 64982491
5-bromo-2-(1,4-dithian-2-yl)pyrimidin-4-amine
CID 79965689
5-bromo-2-(5-methyloxolan-2-yl)pyrimidin-4-amine
CID 82839944
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-4-chloro-6-(methoxymethyl)pyrimidine
CID 66292821
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine
CID 64982062

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine (CID 66304070) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine is Nc1nc(C2Cc3ccccc32)ncc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine?
The InChIKey is ABGMAOGAUBIZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3/c13-10-6-15-12(16-11(10)14)9-5-7-3-1-2-4-8(7)9/h1-4,6,9H,5H2,(H2,14,15,16).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromopyrimidin-4-amine has a molecular weight of 276.14 g/mol, XLogP of 2.51, 1 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-bromopyrimidin-4-amine is sourced from PubChem (CID 66304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).