2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile

C14H14N4S — CID 171705244

IUPAC2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCCc2ccccc2)n1
InChIInChI=1S/C14H14N4S/c1-19-14-17-10-12(9-15)13(18-14)16-8-7-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,16,17,18)
InChIKeyUZEXNZNXCADSPC-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.72
Rot. Bonds5

About 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile

2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile (PubChem CID 171705244) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
PubChem CID171705244
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(NCCc2ccccc2)n1
InChIInChI=1S/C14H14N4S/c1-19-14-17-10-12(9-15)13(18-14)16-8-7-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,16,17,18)
InChIKeyUZEXNZNXCADSPC-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile (CID 171705244) is 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(NCCc2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile?
The InChIKey is UZEXNZNXCADSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-19-14-17-10-12(9-15)13(18-14)16-8-7-11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,16,17,18).
What are the key properties of 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 171705244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).