4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine

C23H15Br2FN2S — CID 155512333

IUPAC4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1cccc(CSc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C23H15Br2FN2S/c24-18-8-4-16(5-9-18)21-13-22(17-6-10-19(25)11-7-17)28-23(27-21)29-14-15-2-1-3-20(26)12-15/h1-13H,14H2
InChIKeyBSFVCJMECLWVAI-UHFFFAOYSA-N
MW530.26 g/mol
LogP7.77
Rot. Bonds5

About 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine

4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 155512333) has the molecular formula C23H15Br2FN2S and a molecular weight of 530.26 g/mol. Its IUPAC name is 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID155512333
Molecular FormulaC23H15Br2FN2S
Molecular Weight530.26 g/mol
Exact Mass527.93
IUPAC Name4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1cccc(CSc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C23H15Br2FN2S/c24-18-8-4-16(5-9-18)21-13-22(17-6-10-19(25)11-7-17)28-23(27-21)29-14-15-2-1-3-20(26)12-15/h1-13H,14H2
InChIKeyBSFVCJMECLWVAI-UHFFFAOYSA-N
XLogP7.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.26
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine (CID 155512333) is 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine is Fc1cccc(CSc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)c1.
What is the InChIKey of 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is BSFVCJMECLWVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2FN2S/c24-18-8-4-16(5-9-18)21-13-22(17-6-10-19(25)11-7-17)28-23(27-21)29-14-15-2-1-3-20(26)12-15/h1-13H,14H2.
What are the key properties of 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine?
4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 530.26 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 155512333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).