5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine

C13H9BrClF3N2 — CID 66294650

IUPAC5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCC(C)c1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrClF3N2/c1-5(2)11-9(14)12(15)20-13(19-11)6-3-7(16)10(18)8(17)4-6/h3-5H,1-2H3
InChIKeyHBBDWMRVZUETGG-UHFFFAOYSA-N
MW365.58 g/mol
LogP5.10
Rot. Bonds2

About 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine

5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine (PubChem CID 66294650) has the molecular formula C13H9BrClF3N2 and a molecular weight of 365.58 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine
PubChem CID66294650
Molecular FormulaC13H9BrClF3N2
Molecular Weight365.58 g/mol
Exact Mass363.96
IUPAC Name5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCC(C)c1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1Br
InChIInChI=1S/C13H9BrClF3N2/c1-5(2)11-9(14)12(15)20-13(19-11)6-3-7(16)10(18)8(17)4-6/h3-5H,1-2H3
InChIKeyHBBDWMRVZUETGG-UHFFFAOYSA-N
XLogP5.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.58
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine (CID 66294650) is 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine is CC(C)c1nc(-c2cc(F)c(F)c(F)c2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine?
The InChIKey is HBBDWMRVZUETGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3N2/c1-5(2)11-9(14)12(15)20-13(19-11)6-3-7(16)10(18)8(17)4-6/h3-5H,1-2H3.
What are the key properties of 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine?
5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine has a molecular weight of 365.58 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-6-propan-2-yl-2-(3,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 66294650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).