2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine

C12H9BrN2O3 — CID 107086399

IUPAC2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine
SMILESBrCc1cnc(Oc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C12H9BrN2O3/c13-4-8-5-14-12(15-6-8)18-9-1-2-10-11(3-9)17-7-16-10/h1-3,5-6H,4,7H2
InChIKeyBKFYUKVAEAUISE-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.89
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine

2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine (PubChem CID 107086399) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine
PubChem CID107086399
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine
SMILESBrCc1cnc(Oc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C12H9BrN2O3/c13-4-8-5-14-12(15-6-8)18-9-1-2-10-11(3-9)17-7-16-10/h1-3,5-6H,4,7H2
InChIKeyBKFYUKVAEAUISE-UHFFFAOYSA-N
XLogP2.89
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
CID 63868415
5-(bromomethyl)-2-(3-methoxyphenoxy)pyrimidine
CID 107086798
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
N-[[6-(1,3-benzodioxol-5-yloxy)-3-pyridinyl]methyl]propan-2-amine
CID 62296536
1-[4-(1,3-benzodioxol-5-yloxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81254758
5-[[1-(bromomethyl)cyclopentyl]methoxy]-1,3-benzodioxole
CID 65001390
[5-(1,3-benzodioxol-5-yloxymethyl)-2-pyridinyl]hydrazine
CID 55051241
1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone
CID 58442393
2-(1,3-benzodioxol-5-yloxy)-3-(bromomethyl)imidazo[1,2-a]pyridine
CID 107086400
6-(1,3-benzodioxol-5-yloxy)-5-bromo-4-methylpyridin-3-amine
CID 104507278
6-(1,3-benzodioxol-5-yloxy)-5-methylpyridin-3-amine
CID 62476577
2-(1,3-benzodioxol-5-yloxy)-5-butan-2-ylpyridine
CID 70948992

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine (CID 107086399) is 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine is BrCc1cnc(Oc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine?
The InChIKey is BKFYUKVAEAUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-4-8-5-14-12(15-6-8)18-9-1-2-10-11(3-9)17-7-16-10/h1-3,5-6H,4,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine?
2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine has a molecular weight of 309.12 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-5-(bromomethyl)pyrimidine is sourced from PubChem (CID 107086399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).