2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid

C14H12N4O2S2 — CID 2962021

IUPAC2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid
SMILESCSc1nc(N)nc(SC(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyVBPMSIIUVIYRTF-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.57
Rot. Bonds5

About 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid

2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid (PubChem CID 2962021) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid
PubChem CID2962021
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC Name2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid
SMILESCSc1nc(N)nc(SC(C(=O)O)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyVBPMSIIUVIYRTF-UHFFFAOYSA-N
XLogP2.57
TPSA112.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Phenyl(pyrimidin-4-ylsulfanyl)acetic acid
CID 4598584
2-Amino-4-(methylsulfanyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidine-5-carbonitrile
CID 683719
Benzeneacetic acid, alpha-((4,6-dimethyl-2-pyrimidinyl)thio)-
CID 3070918
2-Amino-4-{[2-(4-methylphenyl)-2-oxoethyl]thio}-6-(methylthio)pyrimidine-5-carbonitrile
CID 683718
2-Amino-4-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 683715
2-Amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]sulfanylpyrimidine-5-carbonitrile
CID 58119091
Benzyl {[2-amino-5-cyano-6-(methylsulfanyl)-4-pyrimidinyl]sulfanyl}acetate
CID 56697378
Benzoic acid, 6-amino-5-cyano-4-methoxymethylthiopyrimidin-2-yl ester
CID 569426
Benzyl {[6-amino-5-cyano-2-(methylsulfanyl)-4-pyrimidinyl]sulfanyl}acetate
CID 4096267
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735995
(2S)-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetate
CID 2216920

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid (CID 2962021) is 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid is CSc1nc(N)nc(SC(C(=O)O)c2ccccc2)c1C#N.
What is the InChIKey of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is VBPMSIIUVIYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c1-21-11-9(7-15)12(18-14(16)17-11)22-10(13(19)20)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid?
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 332.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 2962021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).