5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine

C12H13BrCl2N4 — CID 83091448

IUPAC5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine
SMILESCn1cc(-c2nc(Cl)c(Br)c(Cl)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H13BrCl2N4/c1-12(2,3)8-6(5-19(4)18-8)11-16-9(14)7(13)10(15)17-11/h5H,1-4H3
InChIKeyQIVCAIBQBWUDJZ-UHFFFAOYSA-N
MW364.07 g/mol
LogP4.24
Rot. Bonds1

About 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine

5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine (PubChem CID 83091448) has the molecular formula C12H13BrCl2N4 and a molecular weight of 364.07 g/mol. Its IUPAC name is 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine.

Molecular Properties

Compound Name5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine
PubChem CID83091448
Molecular FormulaC12H13BrCl2N4
Molecular Weight364.07 g/mol
Exact Mass361.97
IUPAC Name5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine
SMILESCn1cc(-c2nc(Cl)c(Br)c(Cl)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H13BrCl2N4/c1-12(2,3)8-6(5-19(4)18-8)11-16-9(14)7(13)10(15)17-11/h5H,1-4H3
InChIKeyQIVCAIBQBWUDJZ-UHFFFAOYSA-N
XLogP4.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.07
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine?
The IUPAC name of 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine (CID 83091448) is 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine.
What is the SMILES notation for 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine?
The canonical SMILES for 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine is Cn1cc(-c2nc(Cl)c(Br)c(Cl)n2)c(C(C)(C)C)n1.
What is the InChIKey of 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine?
The InChIKey is QIVCAIBQBWUDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N4/c1-12(2,3)8-6(5-19(4)18-8)11-16-9(14)7(13)10(15)17-11/h5H,1-4H3.
What are the key properties of 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine?
5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine has a molecular weight of 364.07 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-tert-butyl-1-methylpyrazol-4-yl)-4,6-dichloropyrimidine is sourced from PubChem (CID 83091448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).