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

C24H25N5O3 — CID 664178

IUPAC9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)16-13-17-7-4-3-5-8-17)28-15-6-14-27(23(28)25-21)18-9-11-19(32-2)12-10-18/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyMDKRNBZAPXYPON-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.69
Rot. Bonds5

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

9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 664178) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID664178
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)16-13-17-7-4-3-5-8-17)28-15-6-14-27(23(28)25-21)18-9-11-19(32-2)12-10-18/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyMDKRNBZAPXYPON-UHFFFAOYSA-N
XLogP2.69
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 664178) is 9-(4-methoxyphenyl)-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-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MDKRNBZAPXYPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-26-21-20(22(30)29(24(26)31)16-13-17-7-4-3-5-8-17)28-15-6-14-27(23(28)25-21)18-9-11-19(32-2)12-10-18/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 431.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-1-methyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 664178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).