4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

C22H15BrN4S3 — CID 166631857

IUPAC4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H15BrN4S3/c1-14-2-4-15(5-3-14)13-29-21-26-19(16-6-8-17(23)9-7-16)18(12-24)20(27-21)30-22-25-10-11-28-22/h2-11H,13H2,1H3
InChIKeyRJLLAIQCFJYKFD-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.99
Rot. Bonds6

About 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile

4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 166631857) has the molecular formula C22H15BrN4S3 and a molecular weight of 511.50 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID166631857
Molecular FormulaC22H15BrN4S3
Molecular Weight511.50 g/mol
Exact Mass509.96
IUPAC Name4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H15BrN4S3/c1-14-2-4-15(5-3-14)13-29-21-26-19(16-6-8-17(23)9-7-16)18(12-24)20(27-21)30-22-25-10-11-28-22/h2-11H,13H2,1H3
InChIKeyRJLLAIQCFJYKFD-UHFFFAOYSA-N
XLogP6.99
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 166631857) is 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is RJLLAIQCFJYKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4S3/c1-14-2-4-15(5-3-14)13-29-21-26-19(16-6-8-17(23)9-7-16)18(12-24)20(27-21)30-22-25-10-11-28-22/h2-11H,13H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 511.50 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166631857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).