2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine

C16H18BrN3O — CID 66299983

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)nc(COC)c1Br
InChIInChI=1S/C16H18BrN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyDIYGCTXTELFEAK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.51
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66299983) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66299983
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCNc1nc(C2Cc3ccccc32)nc(COC)c1Br
InChIInChI=1S/C16H18BrN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyDIYGCTXTELFEAK-UHFFFAOYSA-N
XLogP3.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302835
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)-5-bromo-N-ethylpyrimidin-4-amine
CID 66302048
5-bromo-N-ethyl-6-(methoxymethyl)-2-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66299977
5-bromo-2-cyclooctyl-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 80610799
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 66300871
5-bromo-2-(2-chlorophenyl)-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 66300377
5-bromo-2-(4-bromophenyl)-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 66299985
5-bromo-N-ethyl-6-(methoxymethyl)-2-(6-methyl-2-pyridinyl)pyrimidin-4-amine
CID 66299394
5-bromo-N-ethyl-6-(methoxymethyl)-2-(3-methyl-2-pyridinyl)pyrimidin-4-amine
CID 66299210
5-bromo-2-(3,4-dihydro-2H-chromen-4-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 66300749
3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267594

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine (CID 66299983) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine is CCNc1nc(C2Cc3ccccc32)nc(COC)c1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is DIYGCTXTELFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-3-18-16-14(17)13(9-21-2)19-15(20-16)12-8-10-6-4-5-7-11(10)12/h4-7,12H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-bromo-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 348.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-ethyl-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66299983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).