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

C24H33N5O3 — CID 16626627

IUPAC9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCOCC)c(=O)n2C)cc1
InChIInChI=1S/C24H33N5O3/c1-5-7-8-18-9-11-19(12-10-18)28-15-17(3)16-29-20-21(25-23(28)29)26(4)24(31)27(22(20)30)13-14-32-6-2/h9-12,17H,5-8,13-16H2,1-4H3
InChIKeyQCKXIHFEVJBRTK-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.06
Rot. Bonds8

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

9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626627) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID16626627
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCOCC)c(=O)n2C)cc1
InChIInChI=1S/C24H33N5O3/c1-5-7-8-18-9-11-19(12-10-18)28-15-17(3)16-29-20-21(25-23(28)29)26(4)24(31)27(22(20)30)13-14-32-6-2/h9-12,17H,5-8,13-16H2,1-4H3
InChIKeyQCKXIHFEVJBRTK-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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

3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
2-[(7S)-9-(4-butylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 7214188
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
3-(2-ethoxyethyl)-1,7-dimethyl-9-(3-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3996577
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51401632
(7S)-3-(2-ethoxyethyl)-9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011405
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)-3-butyl-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51509409
(7S)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450859
(7R)-9-(4-chlorophenyl)-1,7-dimethyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151460

Frequently Asked Questions

What is the IUPAC name of 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626627) is 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(CCOCC)c(=O)n2C)cc1.
What is the InChIKey of 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QCKXIHFEVJBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-7-8-18-9-11-19(12-10-18)28-15-17(3)16-29-20-21(25-23(28)29)26(4)24(31)27(22(20)30)13-14-32-6-2/h9-12,17H,5-8,13-16H2,1-4H3.
What are the key properties of 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(4-butylphenyl)-3-(2-ethoxyethyl)-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 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butylphenyl)-3-(2-ethoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).