1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C20H27N5O3 — CID 74609727

IUPAC1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H27N5O3/c1-22-17-16(18(26)23(2)20(22)27)25(19(21-17)24-11-6-7-12-24)13-8-14-28-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3
InChIKeyIJKLZYNWMSIJKY-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.44
Rot. Bonds5

About 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 74609727) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID74609727
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(N3CCCC3)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C20H27N5O3/c1-22-17-16(18(26)23(2)20(22)27)25(19(21-17)24-11-6-7-12-24)13-8-14-28-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3
InChIKeyIJKLZYNWMSIJKY-UHFFFAOYSA-N
XLogP1.44
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 74609727) is 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(N3CCCC3)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is IJKLZYNWMSIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-22-17-16(18(26)23(2)20(22)27)25(19(21-17)24-11-6-7-12-24)13-8-14-28-15-9-4-3-5-10-15/h3-5,9-10,16-17H,6-8,11-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 385.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-phenoxypropyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74609727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).