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

C25H27N5O3 — CID 663525

IUPAC9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C25H27N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
InChIKeyILXXNBNMMSTRRC-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.94
Rot. Bonds5

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

9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 663525) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID663525
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C25H27N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3
InChIKeyILXXNBNMMSTRRC-UHFFFAOYSA-N
XLogP2.94
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 663525) is 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is ILXXNBNMMSTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-15-29(19-9-11-20(33-3)12-10-19)24-26-22-21(30(24)16-17)23(31)28(25(32)27(22)2)14-13-18-7-5-4-6-8-18/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-methoxyphenyl)-1,7-dimethyl-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 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-1,7-dimethyl-3-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 663525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).