2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine

C11H5BrCl2N2O2 — CID 63613781

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
SMILESClc1cc(Cl)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C11H5BrCl2N2O2/c12-6-1-5(2-7-10(6)18-4-17-7)11-15-8(13)3-9(14)16-11/h1-3H,4H2
InChIKeyIANYQFWAIQBULU-UHFFFAOYSA-N
MW347.98 g/mol
LogP3.94
Rot. Bonds1

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine

2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine (PubChem CID 63613781) has the molecular formula C11H5BrCl2N2O2 and a molecular weight of 347.98 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
PubChem CID63613781
Molecular FormulaC11H5BrCl2N2O2
Molecular Weight347.98 g/mol
Exact Mass345.89
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine
SMILESClc1cc(Cl)nc(-c2cc(Br)c3c(c2)OCO3)n1
InChIInChI=1S/C11H5BrCl2N2O2/c12-6-1-5(2-7-10(6)18-4-17-7)11-15-8(13)3-9(14)16-11/h1-3H,4H2
InChIKeyIANYQFWAIQBULU-UHFFFAOYSA-N
XLogP3.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.98
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 66311682
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 63405600
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470752
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66313664
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloropyrimidine
CID 43654713
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66298162
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
CID 63613158
5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine
CID 66296558
7-bromo-1,3-benzodioxol-5-amine
CID 136574209

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine (CID 63613781) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine is Clc1cc(Cl)nc(-c2cc(Br)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine?
The InChIKey is IANYQFWAIQBULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl2N2O2/c12-6-1-5(2-7-10(6)18-4-17-7)11-15-8(13)3-9(14)16-11/h1-3H,4H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine has a molecular weight of 347.98 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4,6-dichloropyrimidine is sourced from PubChem (CID 63613781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).