2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one

C22H31N7O — CID 68807675

IUPAC2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESCCN(CC)CCCCCCNc1cc(-n2[nH]cc(-c3cccnc3)c2=O)ncn1
InChIInChI=1S/C22H31N7O/c1-3-28(4-2)13-8-6-5-7-12-24-20-14-21(26-17-25-20)29-22(30)19(16-27-29)18-10-9-11-23-15-18/h9-11,14-17,27H,3-8,12-13H2,1-2H3,(H,24,25,26)
InChIKeyLFJFFYLJVGFCMP-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.33
Rot. Bonds12

About 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one

2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one (PubChem CID 68807675) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one
PubChem CID68807675
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one
SMILESCCN(CC)CCCCCCNc1cc(-n2[nH]cc(-c3cccnc3)c2=O)ncn1
InChIInChI=1S/C22H31N7O/c1-3-28(4-2)13-8-6-5-7-12-24-20-14-21(26-17-25-20)29-22(30)19(16-27-29)18-10-9-11-23-15-18/h9-11,14-17,27H,3-8,12-13H2,1-2H3,(H,24,25,26)
InChIKeyLFJFFYLJVGFCMP-UHFFFAOYSA-N
XLogP3.33
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The IUPAC name of 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one (CID 68807675) is 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one is CCN(CC)CCCCCCNc1cc(-n2[nH]cc(-c3cccnc3)c2=O)ncn1.
What is the InChIKey of 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one?
The InChIKey is LFJFFYLJVGFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-28(4-2)13-8-6-5-7-12-24-20-14-21(26-17-25-20)29-22(30)19(16-27-29)18-10-9-11-23-15-18/h9-11,14-17,27H,3-8,12-13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one?
2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one has a molecular weight of 409.54 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(diethylamino)hexylamino]pyrimidin-4-yl]-4-pyridin-3-yl-1H-pyrazol-3-one is sourced from PubChem (CID 68807675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).