2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine

C12H8BrClN2O2 — CID 43654713

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
SMILESClc1ccnc(-c2cc(Br)c3c(c2)OCCO3)n1
InChIInChI=1S/C12H8BrClN2O2/c13-8-5-7(12-15-2-1-10(14)16-12)6-9-11(8)18-4-3-17-9/h1-2,5-6H,3-4H2
InChIKeyYFUKNZNQKLMMPT-UHFFFAOYSA-N
MW327.57 g/mol
LogP3.33
Rot. Bonds1

About 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine (PubChem CID 43654713) has the molecular formula C12H8BrClN2O2 and a molecular weight of 327.57 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
PubChem CID43654713
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.57 g/mol
Exact Mass325.95
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
SMILESClc1ccnc(-c2cc(Br)c3c(c2)OCCO3)n1
InChIInChI=1S/C12H8BrClN2O2/c13-8-5-7(12-15-2-1-10(14)16-12)6-9-11(8)18-4-3-17-9/h1-2,5-6H,3-4H2
InChIKeyYFUKNZNQKLMMPT-UHFFFAOYSA-N
XLogP3.33
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
CID 63613781
2-(4-bromo-3,5-dimethylphenyl)-4-chloropyrimidine
CID 114329490
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 82307863
5-bromo-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N,6-dimethylpyrimidin-4-amine
CID 66302391
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-ethyl-5-methylpyrimidin-4-amine
CID 63560815
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N,6-dimethylpyrimidin-4-amine
CID 62190794
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpyrimidin-4-amine
CID 62202609
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470752
5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-propan-2-ylimidazol-4-amine
CID 62017169
5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682
[2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-yl]hydrazine
CID 62250935
5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid
CID 106510423

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine (CID 43654713) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine is Clc1ccnc(-c2cc(Br)c3c(c2)OCCO3)n1.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine?
The InChIKey is YFUKNZNQKLMMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2/c13-8-5-7(12-15-2-1-10(14)16-12)6-9-11(8)18-4-3-17-9/h1-2,5-6H,3-4H2.
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine has a molecular weight of 327.57 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine is sourced from PubChem (CID 43654713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).