2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile

C11H14N6S — CID 80753887

IUPAC2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
SMILESCCNc1cc(N(CC#N)CC#N)nc(SC)n1
InChIInChI=1S/C11H14N6S/c1-3-14-9-8-10(16-11(15-9)18-2)17(6-4-12)7-5-13/h8H,3,6-7H2,1-2H3,(H,14,15,16)
InChIKeyJEYSYDGDYHXKBW-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.48
Rot. Bonds6

About 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile (PubChem CID 80753887) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
PubChem CID80753887
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
SMILESCCNc1cc(N(CC#N)CC#N)nc(SC)n1
InChIInChI=1S/C11H14N6S/c1-3-14-9-8-10(16-11(15-9)18-2)17(6-4-12)7-5-13/h8H,3,6-7H2,1-2H3,(H,14,15,16)
InChIKeyJEYSYDGDYHXKBW-UHFFFAOYSA-N
XLogP1.48
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80810314
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
CID 80808574
2-[cyanomethyl-[6-(ethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 80753559
4-N-butan-2-yl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80774336
4-N-cyclopropyl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80775647
6-N-ethyl-4-N-(2-methoxyethyl)-4-N-(2-methylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80804755
3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
CID 80829045
4-N,6-N-diethyl-4-N-(4-fluorophenyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80798517
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397
6-N-ethyl-4-N-(2-methoxyethyl)-2-methylsulfanyl-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 80787308
4-N-butyl-4-N-cyclopropyl-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80799568
2-[cyanomethyl-[6-(methylamino)-2-propylpyrimidin-4-yl]amino]acetonitrile
CID 80946486

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile (CID 80753887) is 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile is CCNc1cc(N(CC#N)CC#N)nc(SC)n1.
What is the InChIKey of 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile?
The InChIKey is JEYSYDGDYHXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-3-14-9-8-10(16-11(15-9)18-2)17(6-4-12)7-5-13/h8H,3,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile has a molecular weight of 262.34 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 80753887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).