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

C25H27N5O4 — CID 3733499

IUPAC3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C25H27N5O4/c1-3-33-17-16-30-23(31)21-22(27(2)25(30)32)26-24-28(14-7-15-29(21)24)18-10-12-20(13-11-18)34-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyGAULSNDUVHNVNI-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.27
Rot. Bonds7

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

3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3733499) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3733499
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C25H27N5O4/c1-3-33-17-16-30-23(31)21-22(27(2)25(30)32)26-24-28(14-7-15-29(21)24)18-10-12-20(13-11-18)34-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyGAULSNDUVHNVNI-UHFFFAOYSA-N
XLogP3.27
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3733499) is 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is GAULSNDUVHNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-33-17-16-30-23(31)21-22(27(2)25(30)32)26-24-28(14-7-15-29(21)24)18-10-12-20(13-11-18)34-19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3.
What are the key properties of 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 461.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3733499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).