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

C14H11FN4OS2 — CID 683715

IUPAC2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccc(F)cc2)c1C#N
InChIInChI=1S/C14H11FN4OS2/c1-21-12-10(6-16)13(19-14(17)18-12)22-7-11(20)8-2-4-9(15)5-3-8/h2-5H,7H2,1H3,(H2,17,18,19)
InChIKeyNKIDVLODGAKIJW-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.77
Rot. Bonds5

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

2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 683715) has the molecular formula C14H11FN4OS2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID683715
Molecular FormulaC14H11FN4OS2
Molecular Weight334.40 g/mol
Exact Mass334.04
IUPAC Name2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccc(F)cc2)c1C#N
InChIInChI=1S/C14H11FN4OS2/c1-21-12-10(6-16)13(19-14(17)18-12)22-7-11(20)8-2-4-9(15)5-3-8/h2-5H,7H2,1H3,(H2,17,18,19)
InChIKeyNKIDVLODGAKIJW-UHFFFAOYSA-N
XLogP2.77
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.77
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-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
2-Amino-4-{[2-(4-methylphenyl)-2-oxoethyl]thio}-6-(methylthio)pyrimidine-5-carbonitrile
CID 683718
2-Amino-4-[(4-fluorobenzyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689168
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-Amino-6-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-3,5-pyridinedicarbonitrile
CID 1238378
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-difluorophenyl)ethanone
CID 2466883

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile (CID 683715) is 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)c2ccc(F)cc2)c1C#N.
What is the InChIKey of 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NKIDVLODGAKIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4OS2/c1-21-12-10(6-16)13(19-14(17)18-12)22-7-11(20)8-2-4-9(15)5-3-8/h2-5H,7H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 2.77, 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-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 683715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).