9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C20H25N5O3 — CID 4584810

IUPAC9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-3-28-13-12-25-18(26)16-17(22(2)20(25)27)21-19-23(10-7-11-24(16)19)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyXKRKYGJJNTVCTJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.34
Rot. Bonds6

About 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 4584810) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID4584810
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C20H25N5O3/c1-3-28-13-12-25-18(26)16-17(22(2)20(25)27)21-19-23(10-7-11-24(16)19)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
InChIKeyXKRKYGJJNTVCTJ-UHFFFAOYSA-N
XLogP1.34
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 4584810) is 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOCCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is XKRKYGJJNTVCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-28-13-12-25-18(26)16-17(22(2)20(25)27)21-19-23(10-7-11-24(16)19)14-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3.
What are the key properties of 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 4584810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).