4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile

C13H10N4OS — CID 648683

IUPAC4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccccc2)nc1N
InChIInChI=1S/C13H10N4OS/c14-6-10-7-16-13(17-12(10)15)19-8-11(18)9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17)
InChIKeyNLPSGIYLSFRILD-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.91
Rot. Bonds4

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

4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile (PubChem CID 648683) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile
PubChem CID648683
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(SCC(=O)c2ccccc2)nc1N
InChIInChI=1S/C13H10N4OS/c14-6-10-7-16-13(17-12(10)15)19-8-11(18)9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17)
InChIKeyNLPSGIYLSFRILD-UHFFFAOYSA-N
XLogP1.91
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile (CID 648683) is 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile is N#Cc1cnc(SCC(=O)c2ccccc2)nc1N.
What is the InChIKey of 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is NLPSGIYLSFRILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c14-6-10-7-16-13(17-12(10)15)19-8-11(18)9-4-2-1-3-5-9/h1-5,7H,8H2,(H2,15,16,17).
What are the key properties of 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 270.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-phenacylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 648683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).