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

C17H16N4S — CID 67156431

IUPAC5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCSc1ccc(-c2cnc(N)nc2Nc2ccccc2)cc1
InChIInChI=1S/C17H16N4S/c1-22-14-9-7-12(8-10-14)15-11-19-17(18)21-16(15)20-13-5-3-2-4-6-13/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyLLKXWUKAJRERJB-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.19
Rot. Bonds4

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

5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 67156431) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID67156431
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESCSc1ccc(-c2cnc(N)nc2Nc2ccccc2)cc1
InChIInChI=1S/C17H16N4S/c1-22-14-9-7-12(8-10-14)15-11-19-17(18)21-16(15)20-13-5-3-2-4-6-13/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyLLKXWUKAJRERJB-UHFFFAOYSA-N
XLogP4.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine (CID 67156431) is 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine is CSc1ccc(-c2cnc(N)nc2Nc2ccccc2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is LLKXWUKAJRERJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-22-14-9-7-12(8-10-14)15-11-19-17(18)21-16(15)20-13-5-3-2-4-6-13/h2-11H,1H3,(H3,18,19,20,21).
What are the key properties of 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine?
5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 308.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 67156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).