5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine

C12H18BrClN2O — CID 116706495

IUPAC5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine
SMILESCCCC(OC)c1nc(Cl)c(Br)c(C(C)C)n1
InChIInChI=1S/C12H18BrClN2O/c1-5-6-8(17-4)12-15-10(7(2)3)9(13)11(14)16-12/h7-8H,5-6H2,1-4H3
InChIKeyWKDFOOSRGAXFLT-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.50
Rot. Bonds5

About 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine (PubChem CID 116706495) has the molecular formula C12H18BrClN2O and a molecular weight of 321.65 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine
PubChem CID116706495
Molecular FormulaC12H18BrClN2O
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine
SMILESCCCC(OC)c1nc(Cl)c(Br)c(C(C)C)n1
InChIInChI=1S/C12H18BrClN2O/c1-5-6-8(17-4)12-15-10(7(2)3)9(13)11(14)16-12/h7-8H,5-6H2,1-4H3
InChIKeyWKDFOOSRGAXFLT-UHFFFAOYSA-N
XLogP4.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine (CID 116706495) is 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine is CCCC(OC)c1nc(Cl)c(Br)c(C(C)C)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine?
The InChIKey is WKDFOOSRGAXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O/c1-5-6-8(17-4)12-15-10(7(2)3)9(13)11(14)16-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine has a molecular weight of 321.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(1-methoxybutyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 116706495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).