1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C16H20N6O — CID 112858393

IUPAC1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NCc3cccnc3)ncn2)CC1
InChIInChI=1S/C16H20N6O/c1-13(23)21-5-7-22(8-6-21)16-9-15(19-12-20-16)18-11-14-3-2-4-17-10-14/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20)
InChIKeyPGCKISQLNQBZFT-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.15
Rot. Bonds4

About 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112858393) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112858393
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NCc3cccnc3)ncn2)CC1
InChIInChI=1S/C16H20N6O/c1-13(23)21-5-7-22(8-6-21)16-9-15(19-12-20-16)18-11-14-3-2-4-17-10-14/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20)
InChIKeyPGCKISQLNQBZFT-UHFFFAOYSA-N
XLogP1.15
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112858393) is 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(NCc3cccnc3)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PGCKISQLNQBZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-13(23)21-5-7-22(8-6-21)16-9-15(19-12-20-16)18-11-14-3-2-4-17-10-14/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 312.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112858393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).