3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C14H21N7O — CID 19141084

IUPAC3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCCN(CCO)c1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C14H21N7O/c1-2-20(9-10-22)13-12(17)14(19-11-18-13)21(7-3-5-15)8-4-6-16/h11,22H,2-4,7-10,17H2,1H3
InChIKeyMAFVHXVFLYLNHD-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.51
Rot. Bonds9

About 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141084) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141084
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCCN(CCO)c1ncnc(N(CCC#N)CCC#N)c1N
InChIInChI=1S/C14H21N7O/c1-2-20(9-10-22)13-12(17)14(19-11-18-13)21(7-3-5-15)8-4-6-16/h11,22H,2-4,7-10,17H2,1H3
InChIKeyMAFVHXVFLYLNHD-UHFFFAOYSA-N
XLogP0.51
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141084) is 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is CCN(CCO)c1ncnc(N(CCC#N)CCC#N)c1N.
What is the InChIKey of 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is MAFVHXVFLYLNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-2-20(9-10-22)13-12(17)14(19-11-18-13)21(7-3-5-15)8-4-6-16/h11,22H,2-4,7-10,17H2,1H3.
What are the key properties of 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 303.37 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-[ethyl(2-hydroxyethyl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).