2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine

C13H13BrN4O — CID 106998391

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine
SMILESCOc1nc(N2Cc3ccc(N)cc3C2)ncc1Br
InChIInChI=1S/C13H13BrN4O/c1-19-12-11(14)5-16-13(17-12)18-6-8-2-3-10(15)4-9(8)7-18/h2-5H,6-7,15H2,1H3
InChIKeyIEIIPOBYTSWRSM-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.35
Rot. Bonds2

About 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine

2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine (PubChem CID 106998391) has the molecular formula C13H13BrN4O and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine
PubChem CID106998391
Molecular FormulaC13H13BrN4O
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine
SMILESCOc1nc(N2Cc3ccc(N)cc3C2)ncc1Br
InChIInChI=1S/C13H13BrN4O/c1-19-12-11(14)5-16-13(17-12)18-6-8-2-3-10(15)4-9(8)7-18/h2-5H,6-7,15H2,1H3
InChIKeyIEIIPOBYTSWRSM-UHFFFAOYSA-N
XLogP2.35
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine (CID 106998391) is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine is COc1nc(N2Cc3ccc(N)cc3C2)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine?
The InChIKey is IEIIPOBYTSWRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O/c1-19-12-11(14)5-16-13(17-12)18-6-8-2-3-10(15)4-9(8)7-18/h2-5H,6-7,15H2,1H3.
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine?
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine has a molecular weight of 321.18 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 106998391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).