3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile

C12H19N5OS — CID 80829806

IUPAC3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
SMILESCNc1cc(N(CCC#N)CCOC)nc(SC)n1
InChIInChI=1S/C12H19N5OS/c1-14-10-9-11(16-12(15-10)19-3)17(6-4-5-13)7-8-18-2/h9H,4,6-8H2,1-3H3,(H,14,15,16)
InChIKeyFMWMTESKGHZFQD-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.61
Rot. Bonds8

About 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile

3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile (PubChem CID 80829806) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
PubChem CID80829806
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
SMILESCNc1cc(N(CCC#N)CCOC)nc(SC)n1
InChIInChI=1S/C12H19N5OS/c1-14-10-9-11(16-12(15-10)19-3)17(6-4-5-13)7-8-18-2/h9H,4,6-8H2,1-3H3,(H,14,15,16)
InChIKeyFMWMTESKGHZFQD-UHFFFAOYSA-N
XLogP1.61
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2-methoxyethyl)-4-N,6-N-dimethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80795314
3-[(2-chloro-6-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286901
6-N-ethyl-4-N-(2-methoxyethyl)-4-N-(2-methylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80804755
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80962058
3-[(6-chloro-2-ethylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80936629
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80955285
3-[cyclopropyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile
CID 80810314
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
CID 80753887
3-[(6-chloropyrazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63286441
6-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-2-carbonitrile
CID 64587966
2-[2-cyanoethyl(2-methoxyethyl)amino]quinoline-4-carbonitrile
CID 63884258
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile (CID 80829806) is 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile is CNc1cc(N(CCC#N)CCOC)nc(SC)n1.
What is the InChIKey of 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
The InChIKey is FMWMTESKGHZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-14-10-9-11(16-12(15-10)19-3)17(6-4-5-13)7-8-18-2/h9H,4,6-8H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile?
3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile has a molecular weight of 281.38 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80829806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).