3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile

C12H19N5O — CID 80829439

IUPAC3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCNc1ncnc(N(CCC#N)CCOC)c1C
InChIInChI=1S/C12H19N5O/c1-10-11(14-2)15-9-16-12(10)17(6-4-5-13)7-8-18-3/h9H,4,6-8H2,1-3H3,(H,14,15,16)
InChIKeyZWGBYDBVCSYYLC-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.19
Rot. Bonds7

About 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile

3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 80829439) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID80829439
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCNc1ncnc(N(CCC#N)CCOC)c1C
InChIInChI=1S/C12H19N5O/c1-10-11(14-2)15-9-16-12(10)17(6-4-5-13)7-8-18-3/h9H,4,6-8H2,1-3H3,(H,14,15,16)
InChIKeyZWGBYDBVCSYYLC-UHFFFAOYSA-N
XLogP1.19
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,4-N-bis(2-methoxyethyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80795868
3-[(5-ethyl-6-hydrazinylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80914663
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63285179
4-N-(3-methoxypropyl)-4-N,6-N,5-trimethylpyrimidine-4,6-diamine
CID 80823623
4-N-cyclopropyl-4-N-(2-methoxyethyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80808426
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829909
3-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(2-methoxyethyl)amino]propanenitrile
CID 63286504
3-[[2,5-dimethyl-6-(propylamino)pyrimidin-4-yl]-(2-methoxyethyl)amino]propanenitrile
CID 80814264
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80830637
3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
CID 80628515

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile (CID 80829439) is 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile is CNc1ncnc(N(CCC#N)CCOC)c1C.
What is the InChIKey of 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is ZWGBYDBVCSYYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-10-11(14-2)15-9-16-12(10)17(6-4-5-13)7-8-18-3/h9H,4,6-8H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile?
3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 249.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[5-methyl-6-(methylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80829439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).