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

C22H29N5O4 — CID 3295630

IUPAC9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCn1c(=O)c2c(nc3n2CC(O)CN3c2ccc(OCC)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O4/c1-4-6-7-12-25-20(29)18-19(24(3)22(25)30)23-21-26(13-16(28)14-27(18)21)15-8-10-17(11-9-15)31-5-2/h8-11,16,28H,4-7,12-14H2,1-3H3
InChIKeyXEZZUMCYNWOPJP-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.00
Rot. Bonds7

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

9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3295630) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3295630
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCn1c(=O)c2c(nc3n2CC(O)CN3c2ccc(OCC)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O4/c1-4-6-7-12-25-20(29)18-19(24(3)22(25)30)23-21-26(13-16(28)14-27(18)21)15-8-10-17(11-9-15)31-5-2/h8-11,16,28H,4-7,12-14H2,1-3H3
InChIKeyXEZZUMCYNWOPJP-UHFFFAOYSA-N
XLogP2.00
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450859
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664449
(7S)-3-[(4-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40969312
(7R)-3-[(2-chlorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40964909
(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011129
3-[(2-chloro-6-fluorophenyl)methyl]-9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 82018478
1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3267243
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011109
(7S)-1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011108
9-(4-bromophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626447
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3295630) is 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCCn1c(=O)c2c(nc3n2CC(O)CN3c2ccc(OCC)cc2)n(C)c1=O.
What is the InChIKey of 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is XEZZUMCYNWOPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-4-6-7-12-25-20(29)18-19(24(3)22(25)30)23-21-26(13-16(28)14-27(18)21)15-8-10-17(11-9-15)31-5-2/h8-11,16,28H,4-7,12-14H2,1-3H3.
What are the key properties of 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 427.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3295630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).