5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine

C17H15BrN4S — CID 59683156

IUPAC5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H15BrN4S/c1-23-14-9-7-13(8-10-14)21-17-19-11-15(18)16(22-17)20-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyPVYKVXMDXYWVLA-UHFFFAOYSA-N
MW387.31 g/mol
LogP5.45
Rot. Bonds5

About 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine

5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 59683156) has the molecular formula C17H15BrN4S and a molecular weight of 387.31 g/mol. Its IUPAC name is 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID59683156
Molecular FormulaC17H15BrN4S
Molecular Weight387.31 g/mol
Exact Mass386.02
IUPAC Name5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C17H15BrN4S/c1-23-14-9-7-13(8-10-14)21-17-19-11-15(18)16(22-17)20-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyPVYKVXMDXYWVLA-UHFFFAOYSA-N
XLogP5.45
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine (CID 59683156) is 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine is CSc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is PVYKVXMDXYWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4S/c1-23-14-9-7-13(8-10-14)21-17-19-11-15(18)16(22-17)20-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22).
What are the key properties of 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 387.31 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 59683156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).