4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile

C13H12N4S2 — CID 135005337

IUPAC4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N4S2/c1-18-13-16-11(15)10(7-14)12(17-13)19-8-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,15,16,17)
InChIKeyICKKKPPDFDOGFY-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.94
Rot. Bonds4

About 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile

4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 135005337) has the molecular formula C13H12N4S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID135005337
Molecular FormulaC13H12N4S2
Molecular Weight288.40 g/mol
Exact Mass288.05
IUPAC Name4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)c(C#N)c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N4S2/c1-18-13-16-11(15)10(7-14)12(17-13)19-8-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,15,16,17)
InChIKeyICKKKPPDFDOGFY-UHFFFAOYSA-N
XLogP2.94
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile (CID 135005337) is 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)c(C#N)c(SCc2ccccc2)n1.
What is the InChIKey of 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is ICKKKPPDFDOGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S2/c1-18-13-16-11(15)10(7-14)12(17-13)19-8-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H2,15,16,17).
What are the key properties of 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 288.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 135005337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).