3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

C13H21N5O — CID 80829909

IUPAC3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1ncnc(N)c1C(C)C
InChIInChI=1S/C13H21N5O/c1-10(2)11-12(15)16-9-17-13(11)18(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H2,15,16,17)
InChIKeyFVLQKNDEVJSIOW-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.55
Rot. Bonds7

About 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile

3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (PubChem CID 80829909) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
PubChem CID80829909
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)c1ncnc(N)c1C(C)C
InChIInChI=1S/C13H21N5O/c1-10(2)11-12(15)16-9-17-13(11)18(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H2,15,16,17)
InChIKeyFVLQKNDEVJSIOW-UHFFFAOYSA-N
XLogP1.55
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile (CID 80829909) is 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)c1ncnc(N)c1C(C)C.
What is the InChIKey of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is FVLQKNDEVJSIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-10(2)11-12(15)16-9-17-13(11)18(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile?
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 263.34 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 80829909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).