4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine

C12H9BrN2O2 — CID 82307863

IUPAC4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
SMILESBrc1ccnc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H9BrN2O2/c13-11-3-4-14-12(15-11)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2
InChIKeyOCAKCZSSDUUCCU-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.68
Rot. Bonds1

About 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine

4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine (PubChem CID 82307863) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine.

Molecular Properties

Compound Name4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
PubChem CID82307863
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
SMILESBrc1ccnc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C12H9BrN2O2/c13-11-3-4-14-12(15-11)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2
InChIKeyOCAKCZSSDUUCCU-UHFFFAOYSA-N
XLogP2.68
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine?
The IUPAC name of 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine (CID 82307863) is 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine.
What is the SMILES notation for 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine?
The canonical SMILES for 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine is Brc1ccnc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine?
The InChIKey is OCAKCZSSDUUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-11-3-4-14-12(15-11)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2.
What are the key properties of 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine?
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine has a molecular weight of 293.12 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine is sourced from PubChem (CID 82307863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).