4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile

C15H17N5S — CID 80808574

IUPAC4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1cc(N(C)c2ccc(C#N)cc2)nc(SC)n1
InChIInChI=1S/C15H17N5S/c1-4-17-13-9-14(19-15(18-13)21-3)20(2)12-7-5-11(10-16)6-8-12/h5-9H,4H2,1-3H3,(H,17,18,19)
InChIKeyFUZTWTYWYWNVCB-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.27
Rot. Bonds5

About 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile

4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile (PubChem CID 80808574) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
PubChem CID80808574
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
SMILESCCNc1cc(N(C)c2ccc(C#N)cc2)nc(SC)n1
InChIInChI=1S/C15H17N5S/c1-4-17-13-9-14(19-15(18-13)21-3)20(2)12-7-5-11(10-16)6-8-12/h5-9H,4H2,1-3H3,(H,17,18,19)
InChIKeyFUZTWTYWYWNVCB-UHFFFAOYSA-N
XLogP3.27
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]-methylamino]benzonitrile
CID 80823397
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80760803
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
CID 80753887
4-N-methyl-2-methylsulfanyl-4-N-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 80767422
4-N-cyclopropyl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80775647
4-N,6-N-diethyl-4-N-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80798517
4-N-butan-2-yl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80774336
3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80810314
4-[methyl-[6-(propylamino)-2-pyridinyl]amino]benzonitrile
CID 80823294
6-N-ethyl-4-N-methyl-4-N-(3-methylcyclohexyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80809346
6-N-ethyl-4-N-methyl-2-methylsulfanyl-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 82745901
6-N-ethyl-4-N-methyl-2-methylsulfanyl-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782018

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile?
The IUPAC name of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile (CID 80808574) is 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile is CCNc1cc(N(C)c2ccc(C#N)cc2)nc(SC)n1.
What is the InChIKey of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile?
The InChIKey is FUZTWTYWYWNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-4-17-13-9-14(19-15(18-13)21-3)20(2)12-7-5-11(10-16)6-8-12/h5-9H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile?
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile is sourced from PubChem (CID 80808574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).