3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione

C15H22N6O2 — CID 4290994

IUPAC3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
SMILESCN1CCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N6O2/c1-19-8-4-3-6-11(19)16-7-5-9-21-10-17-13-12(21)14(22)18-15(23)20(13)2/h10H,3-9H2,1-2H3,(H,18,22,23)/b16-11-
InChIKeyATRJXBLRXXWFMH-WJDWOHSUSA-N
MW318.38 g/mol
LogP0.33
Rot. Bonds4

About 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione

3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione (PubChem CID 4290994) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
PubChem CID4290994
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
SMILESCN1CCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N6O2/c1-19-8-4-3-6-11(19)16-7-5-9-21-10-17-13-12(21)14(22)18-15(23)20(13)2/h10H,3-9H2,1-2H3,(H,18,22,23)/b16-11-
InChIKeyATRJXBLRXXWFMH-WJDWOHSUSA-N
XLogP0.33
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione (CID 4290994) is 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione is CN1CCCC/C1=N/CCCn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione?
The InChIKey is ATRJXBLRXXWFMH-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-19-8-4-3-6-11(19)16-7-5-9-21-10-17-13-12(21)14(22)18-15(23)20(13)2/h10H,3-9H2,1-2H3,(H,18,22,23)/b16-11-.
What are the key properties of 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione?
3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione has a molecular weight of 318.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione is sourced from PubChem (CID 4290994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).