4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine

C24H18Br2N2S — CID 155544268

IUPAC4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(SCc3ccccc3Br)n2)cc1
InChIInChI=1S/C24H18Br2N2S/c1-16-6-8-17(9-7-16)22-14-23(18-10-12-20(25)13-11-18)28-24(27-22)29-15-19-4-2-3-5-21(19)26/h2-14H,15H2,1H3
InChIKeyWFUJNMXFZCWZJY-UHFFFAOYSA-N
MW526.30 g/mol
LogP7.94
Rot. Bonds5

About 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine

4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine (PubChem CID 155544268) has the molecular formula C24H18Br2N2S and a molecular weight of 526.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine
PubChem CID155544268
Molecular FormulaC24H18Br2N2S
Molecular Weight526.30 g/mol
Exact Mass523.96
IUPAC Name4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine
SMILESCc1ccc(-c2cc(-c3ccc(Br)cc3)nc(SCc3ccccc3Br)n2)cc1
InChIInChI=1S/C24H18Br2N2S/c1-16-6-8-17(9-7-16)22-14-23(18-10-12-20(25)13-11-18)28-24(27-22)29-15-19-4-2-3-5-21(19)26/h2-14H,15H2,1H3
InChIKeyWFUJNMXFZCWZJY-UHFFFAOYSA-N
XLogP7.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.30
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine?
The IUPAC name of 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine (CID 155544268) is 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine is Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(SCc3ccccc3Br)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine?
The InChIKey is WFUJNMXFZCWZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2S/c1-16-6-8-17(9-7-16)22-14-23(18-10-12-20(25)13-11-18)28-24(27-22)29-15-19-4-2-3-5-21(19)26/h2-14H,15H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine?
4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine has a molecular weight of 526.30 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2-bromophenyl)methylsulfanyl]-6-(4-methylphenyl)pyrimidine is sourced from PubChem (CID 155544268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).