2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile

C19H16N4S2 — CID 38997890

IUPAC2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1cccc(Nc2nc(SC)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C19H16N4S2/c1-24-15-10-6-9-14(11-15)21-18-16(12-20)17(22-19(23-18)25-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,22,23)
InChIKeyQZROHXYOACTYRD-UHFFFAOYSA-N
MW364.50 g/mol
LogP5.20
Rot. Bonds5

About 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile

2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 38997890) has the molecular formula C19H16N4S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
PubChem CID38997890
Molecular FormulaC19H16N4S2
Molecular Weight364.50 g/mol
Exact Mass364.08
IUPAC Name2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1cccc(Nc2nc(SC)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C19H16N4S2/c1-24-15-10-6-9-14(11-15)21-18-16(12-20)17(22-19(23-18)25-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,22,23)
InChIKeyQZROHXYOACTYRD-UHFFFAOYSA-N
XLogP5.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile (CID 38997890) is 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile is CSc1cccc(Nc2nc(SC)nc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is QZROHXYOACTYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S2/c1-24-15-10-6-9-14(11-15)21-18-16(12-20)17(22-19(23-18)25-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 364.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 38997890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).