3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

C19H26N6O2 — CID 78213209

IUPAC3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCCc1ccccc1
InChIInChI=1S/C19H26N6O2/c1-23-16-15(17(26)22-19(23)27)25(11-5-8-14-6-3-2-4-7-14)18(21-16)24-12-9-20-10-13-24/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,22,26,27)
InChIKeyNAGQSFHQAMVTCR-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.07
Rot. Bonds4

About 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78213209) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78213209
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCCc1ccccc1
InChIInChI=1S/C19H26N6O2/c1-23-16-15(17(26)22-19(23)27)25(11-5-8-14-6-3-2-4-7-14)18(21-16)24-12-9-20-10-13-24/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,22,26,27)
InChIKeyNAGQSFHQAMVTCR-UHFFFAOYSA-N
XLogP0.07
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (CID 78213209) is 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCCc1ccccc1.
What is the InChIKey of 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is NAGQSFHQAMVTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-23-16-15(17(26)22-19(23)27)25(11-5-8-14-6-3-2-4-7-14)18(21-16)24-12-9-20-10-13-24/h2-4,6-7,15-16,20H,5,8-13H2,1H3,(H,22,26,27).
What are the key properties of 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 370.46 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-phenylpropyl)-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78213209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).