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

C25H27N5O3 — CID 664734

IUPAC9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C25H27N5O3/c1-3-33-20-12-10-19(11-13-20)28-15-7-16-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)17-14-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyWHUOTGFZXBOMFD-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.08
Rot. Bonds6

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

9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 664734) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID664734
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C25H27N5O3/c1-3-33-20-12-10-19(11-13-20)28-15-7-16-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)17-14-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyWHUOTGFZXBOMFD-UHFFFAOYSA-N
XLogP3.08
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 664734) is 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is WHUOTGFZXBOMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-3-33-20-12-10-19(11-13-20)28-15-7-16-29-21-22(26-24(28)29)27(2)25(32)30(23(21)31)17-14-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-17H2,1-2H3.
What are the key properties of 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 445.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 664734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).