3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile

C13H19N5S — CID 80810314

IUPAC3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
SMILESCCNc1cc(N(CCC#N)C2CC2)nc(SC)n1
InChIInChI=1S/C13H19N5S/c1-3-15-11-9-12(17-13(16-11)19-2)18(8-4-7-14)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyVZNWVGGADYOWBN-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.51
Rot. Bonds7

About 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile

3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile (PubChem CID 80810314) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
PubChem CID80810314
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
SMILESCCNc1cc(N(CCC#N)C2CC2)nc(SC)n1
InChIInChI=1S/C13H19N5S/c1-3-15-11-9-12(17-13(16-11)19-2)18(8-4-7-14)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyVZNWVGGADYOWBN-UHFFFAOYSA-N
XLogP2.51
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-butyl-4-N-cyclopropyl-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80799568
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
CID 80545373
4-N-cyclopropyl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80775647
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
CID 80753887
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
CID 80956049
4-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]-methylamino]benzonitrile
CID 80808574
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
3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80829806
2-[[2-tert-butyl-6-(ethylamino)pyrimidin-4-yl]-cyclopropylamino]ethanol
CID 80962129
4-N-butan-2-yl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80774336
6-N-ethyl-4-N-(2-methoxyethyl)-2-methylsulfanyl-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 80787308

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile (CID 80810314) is 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile is CCNc1cc(N(CCC#N)C2CC2)nc(SC)n1.
What is the InChIKey of 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The InChIKey is VZNWVGGADYOWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-3-15-11-9-12(17-13(16-11)19-2)18(8-4-7-14)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile has a molecular weight of 277.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80810314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).