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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Related Compounds

4-[(2-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 177309620
2-methylsulfanyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 177309565
3-(2-phenylethylamino)pyridazine-4-carbonitrile
CID 80509461
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882
11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2015504
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
CID 46854265
3,6-dimethyl-N-(2-phenylethyl)pyrazin-2-amine
CID 60631499
5-(2-phenylethylamino)pyrazine-2-carbonitrile
CID 63658915
2,3-difluoro-4-(2-phenylethylamino)benzonitrile
CID 107933230
2-(2-pyridin-3-ylethylamino)pyridine-3-carbonitrile
CID 60725697
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580

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).