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

C22H29N5O2 — CID 3267243

IUPAC1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-5-6-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-16(3)14-27(18)21)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyOZGYMGFRJDFBAK-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.18
Rot. Bonds5

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

1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 3267243) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID3267243
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(C)cc2)n(C)c1=O
InChIInChI=1S/C22H29N5O2/c1-5-6-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-16(3)14-27(18)21)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyOZGYMGFRJDFBAK-UHFFFAOYSA-N
XLogP3.18
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
(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)-9-(4-ethoxyphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51450859
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011075
(7S)-3-[(4-bromophenyl)methyl]-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106147
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

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 3267243) is 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCCCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(C)cc2)n(C)c1=O.
What is the InChIKey of 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is OZGYMGFRJDFBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-5-6-7-12-25-20(28)18-19(24(4)22(25)29)23-21-26(13-16(3)14-27(18)21)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3.
What are the key properties of 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 395.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-9-(4-methylphenyl)-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 3267243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).