2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

C15H14N4OS2 — CID 683718

IUPAC2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C15H14N4OS2/c1-9-3-5-10(6-4-9)12(20)8-22-14-11(7-16)13(21-2)18-15(17)19-14/h3-6H,8H2,1-2H3,(H2,17,18,19)
InChIKeyLFUSAKNAGIZNBU-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.94
Rot. Bonds5

About 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 683718) has the molecular formula C15H14N4OS2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID683718
Molecular FormulaC15H14N4OS2
Molecular Weight330.44 g/mol
Exact Mass330.06
IUPAC Name2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C15H14N4OS2/c1-9-3-5-10(6-4-9)12(20)8-22-14-11(7-16)13(21-2)18-15(17)19-14/h3-6H,8H2,1-2H3,(H2,17,18,19)
InChIKeyLFUSAKNAGIZNBU-UHFFFAOYSA-N
XLogP2.94
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-Amino-4-(methylsulfanyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidine-5-carbonitrile
CID 683719
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 17529491
2-Amino-4-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 683715
2-{6-Methyl-2-[2-(4-methylphenyl)-2-oxoethylthio]pyrimidin-4-ylthio}ethanenitr ile
CID 3168062
2-Amino-4-(cinnamylsulfanyl)-6-(methylsulfanyl)-5-pyrimidinecarbonitrile
CID 5284828
2-[(4,6-Diamino-2-pyrimidinyl)thio]-1-(4-fluorophenyl)ethanone
CID 975860
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone
CID 2466883
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 4816590

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 683718) is 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N.
What is the InChIKey of 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is LFUSAKNAGIZNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS2/c1-9-3-5-10(6-4-9)12(20)8-22-14-11(7-16)13(21-2)18-15(17)19-14/h3-6H,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 330.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 683718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).