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

C13H12BrN3O — CID 113253600

IUPAC2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
SMILESCOc1nc(N2Cc3ccccc3C2)ncc1Br
InChIInChI=1S/C13H12BrN3O/c1-18-12-11(14)6-15-13(16-12)17-7-9-4-2-3-5-10(9)8-17/h2-6H,7-8H2,1H3
InChIKeyABWNKRAUDJXOIU-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.77
Rot. Bonds2

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

2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole (PubChem CID 113253600) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
PubChem CID113253600
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
SMILESCOc1nc(N2Cc3ccccc3C2)ncc1Br
InChIInChI=1S/C13H12BrN3O/c1-18-12-11(14)6-15-13(16-12)17-7-9-4-2-3-5-10(9)8-17/h2-6H,7-8H2,1H3
InChIKeyABWNKRAUDJXOIU-UHFFFAOYSA-N
XLogP2.77
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole (CID 113253600) is 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole is COc1nc(N2Cc3ccccc3C2)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole?
The InChIKey is ABWNKRAUDJXOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-18-12-11(14)6-15-13(16-12)17-7-9-4-2-3-5-10(9)8-17/h2-6H,7-8H2,1H3.
What are the key properties of 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole?
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole has a molecular weight of 306.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 113253600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).