5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine

C15H8Br2F3IN4 — CID 87794120

IUPAC5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESBrc1cnc(I)nc1.FC(F)(F)c1ccc(-c2ncc(Br)cn2)cc1
InChIInChI=1S/C11H6BrF3N2.C4H2BrIN2/c12-9-5-16-10(17-6-9)7-1-3-8(4-2-7)11(13,14)15;5-3-1-7-4(6)8-2-3/h1-6H;1-2H
InChIKeyANPNCCIKIAQFOX-UHFFFAOYSA-N
MW587.96 g/mol
LogP5.77
Rot. Bonds1

About 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine

5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 87794120) has the molecular formula C15H8Br2F3IN4 and a molecular weight of 587.96 g/mol. Its IUPAC name is 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID87794120
Molecular FormulaC15H8Br2F3IN4
Molecular Weight587.96 g/mol
Exact Mass585.81
IUPAC Name5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESBrc1cnc(I)nc1.FC(F)(F)c1ccc(-c2ncc(Br)cn2)cc1
InChIInChI=1S/C11H6BrF3N2.C4H2BrIN2/c12-9-5-16-10(17-6-9)7-1-3-8(4-2-7)11(13,14)15;5-3-1-7-4(6)8-2-3/h1-6H;1-2H
InChIKeyANPNCCIKIAQFOX-UHFFFAOYSA-N
XLogP5.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.96
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine (CID 87794120) is 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine is Brc1cnc(I)nc1.FC(F)(F)c1ccc(-c2ncc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is ANPNCCIKIAQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2.C4H2BrIN2/c12-9-5-16-10(17-6-9)7-1-3-8(4-2-7)11(13,14)15;5-3-1-7-4(6)8-2-3/h1-6H;1-2H.
What are the key properties of 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine?
5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 587.96 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodopyrimidine;5-bromo-2-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 87794120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).