2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine

C14H12BrClN2O2 — CID 60999394

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
SMILESCCc1c(C)nc(-c2cc(Br)c3c(c2)OCO3)nc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-3-9-7(2)17-14(18-13(9)16)8-4-10(15)12-11(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3
InChIKeyBGEYXHOLBVGJCH-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.16
Rot. Bonds2

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

2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine (PubChem CID 60999394) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
PubChem CID60999394
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine
SMILESCCc1c(C)nc(-c2cc(Br)c3c(c2)OCO3)nc1Cl
InChIInChI=1S/C14H12BrClN2O2/c1-3-9-7(2)17-14(18-13(9)16)8-4-10(15)12-11(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3
InChIKeyBGEYXHOLBVGJCH-UHFFFAOYSA-N
XLogP4.16
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine (CID 60999394) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine is CCc1c(C)nc(-c2cc(Br)c3c(c2)OCO3)nc1Cl.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine?
The InChIKey is BGEYXHOLBVGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-3-9-7(2)17-14(18-13(9)16)8-4-10(15)12-11(5-8)19-6-20-12/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-5-ethyl-6-methylpyrimidine has a molecular weight of 355.62 g/mol, XLogP of 4.16, 2 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-chloro-5-ethyl-6-methylpyrimidine is sourced from PubChem (CID 60999394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).