6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C19H21N5O3 — CID 3815397

IUPAC6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H21N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-12-14(13-8-5-4-6-9-13)23(18(24)20-16)10-7-11-27-3/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyLTQVEXCBZFNDNA-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.39
Rot. Bonds5

About 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3815397) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3815397
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C19H21N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-12-14(13-8-5-4-6-9-13)23(18(24)20-16)10-7-11-27-3/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyLTQVEXCBZFNDNA-UHFFFAOYSA-N
XLogP1.39
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.39
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

6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3295685
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44513277
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
6-[(2R)-2-hydroxy-2-phenylethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1046095
6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1044582
7-(3-chloro-4-ethoxyphenyl)-6-(3-ethoxypropyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4585365
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623963
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623561
7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3632003

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3815397) is 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LTQVEXCBZFNDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-21-16-15(17(25)22(2)19(21)26)24-12-14(13-8-5-4-6-9-13)23(18(24)20-16)10-7-11-27-3/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 367.41 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3815397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).