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

C24H33N5O3 — CID 51450859

IUPAC(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O
InChIInChI=1S/C24H33N5O3/c1-5-7-8-9-14-27-22(30)20-21(26(4)24(27)31)25-23-28(15-17(3)16-29(20)23)18-10-12-19(13-11-18)32-6-2/h10-13,17H,5-9,14-16H2,1-4H3/t17-/m0/s1
InChIKeyDSJHQBHYKPYCGN-KRWDZBQOSA-N
MW439.56 g/mol
LogP3.66
Rot. Bonds8

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

(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 51450859) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID51450859
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O
InChIInChI=1S/C24H33N5O3/c1-5-7-8-9-14-27-22(30)20-21(26(4)24(27)31)25-23-28(15-17(3)16-29(20)23)18-10-12-19(13-11-18)32-6-2/h10-13,17H,5-9,14-16H2,1-4H3/t17-/m0/s1
InChIKeyDSJHQBHYKPYCGN-KRWDZBQOSA-N
XLogP3.66
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3295630
(7R)-9-(4-ethoxyphenyl)-1,7-dimethyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011129
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
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
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460
9-(4-bromophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626447
(7R)-9-(3,4-dimethylphenyl)-1,7-dimethyl-3-octyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213810
(7R)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
(7S)-3-[(2,5-dimethylphenyl)methyl]-9-(4-ethoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40937449
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 (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 51450859) is (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O.
What is the InChIKey of (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is DSJHQBHYKPYCGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-7-8-9-14-27-22(30)20-21(26(4)24(27)31)25-23-28(15-17(3)16-29(20)23)18-10-12-19(13-11-18)32-6-2/h10-13,17H,5-9,14-16H2,1-4H3/t17-/m0/s1.
What are the key properties of (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 439.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 51450859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).