2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile

C14H12N4OS2 — CID 683719

IUPAC2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4OS2/c1-20-12-10(7-15)13(18-14(16)17-12)21-8-11(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18)
InChIKeyVDOHHHMFBNIKOC-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.63
Rot. Bonds5

About 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile

2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile (PubChem CID 683719) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile
PubChem CID683719
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4OS2/c1-20-12-10(7-15)13(18-14(16)17-12)21-8-11(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18)
InChIKeyVDOHHHMFBNIKOC-UHFFFAOYSA-N
XLogP2.63
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile (CID 683719) is 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is VDOHHHMFBNIKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-20-12-10(7-15)13(18-14(16)17-12)21-8-11(19)9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,16,17,18).
What are the key properties of 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 316.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 683719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).