5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine

C14H11Br2ClN2O2 — CID 66311682

IUPAC5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1Br
InChIInChI=1S/C14H11Br2ClN2O2/c1-6(2)11-10(16)13(17)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3
InChIKeyVJRHYCWKEYSFEO-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.17
Rot. Bonds2

About 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine

5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine (PubChem CID 66311682) has the molecular formula C14H11Br2ClN2O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
PubChem CID66311682
Molecular FormulaC14H11Br2ClN2O2
Molecular Weight434.52 g/mol
Exact Mass431.89
IUPAC Name5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1Br
InChIInChI=1S/C14H11Br2ClN2O2/c1-6(2)11-10(16)13(17)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3
InChIKeyVJRHYCWKEYSFEO-UHFFFAOYSA-N
XLogP5.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4,6-dichloropyrimidine
CID 63613781
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
CID 66312270
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
CID 60999394
2-(7-bromo-1,3-benzodioxol-5-yl)-6-propan-2-ylpyrimidin-4-amine
CID 62204227
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)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360710
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
CID 63613158
3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)phenol
CID 66311878
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650
5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine
CID 66312655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine (CID 66311682) is 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine is CC(C)c1nc(-c2cc(Br)c3c(c2)OCO3)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine?
The InChIKey is VJRHYCWKEYSFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2O2/c1-6(2)11-10(16)13(17)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine?
5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine has a molecular weight of 434.52 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66311682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).