3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile

C13H21N5 — CID 80934943

IUPAC3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCNc1cc(N(CC)CCC#N)nc(CC)n1
InChIInChI=1S/C13H21N5/c1-4-11-16-12(15-5-2)10-13(17-11)18(6-3)9-7-8-14/h10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyREXBMEWUHRMREP-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.21
Rot. Bonds7

About 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile

3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 80934943) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID80934943
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESCCNc1cc(N(CC)CCC#N)nc(CC)n1
InChIInChI=1S/C13H21N5/c1-4-11-16-12(15-5-2)10-13(17-11)18(6-3)9-7-8-14/h10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyREXBMEWUHRMREP-UHFFFAOYSA-N
XLogP2.21
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile (CID 80934943) is 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile is CCNc1cc(N(CC)CCC#N)nc(CC)n1.
What is the InChIKey of 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is REXBMEWUHRMREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-4-11-16-12(15-5-2)10-13(17-11)18(6-3)9-7-8-14/h10H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile?
3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 247.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 80934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).