3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C11H17N5O — CID 80830637

IUPAC3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc(N)ncc1C
InChIInChI=1S/C11H17N5O/c1-9-8-14-11(13)15-10(9)16(5-3-4-12)6-7-17-2/h8H,3,5-7H2,1-2H3,(H2,13,14,15)
InChIKeyVEGRFQMFGQUPBG-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.73
Rot. Bonds6

About 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 80830637) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID80830637
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1nc(N)ncc1C
InChIInChI=1S/C11H17N5O/c1-9-8-14-11(13)15-10(9)16(5-3-4-12)6-7-17-2/h8H,3,5-7H2,1-2H3,(H2,13,14,15)
InChIKeyVEGRFQMFGQUPBG-UHFFFAOYSA-N
XLogP0.73
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-5-methylpyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 80753562
3-[[5-(hydroxymethyl)-3-methyl-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
CID 80628515
4-N-(2-methoxyethyl)-4-N,5-dimethylpyrimidine-2,4-diamine
CID 80796019
3-[(2-amino-5-methylpyrimidin-4-yl)-cyclopropylamino]propanenitrile
CID 80809861
3-[(5-amino-6-chloropyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 63285179
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80984282
4-N-ethyl-5-fluoro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 80809527
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 137016005
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829909
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829691
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 80830637) is 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1nc(N)ncc1C.
What is the InChIKey of 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is VEGRFQMFGQUPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-9-8-14-11(13)15-10(9)16(5-3-4-12)6-7-17-2/h8H,3,5-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 235.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 80830637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).