6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C18H18FN5O3 — CID 6463028

IUPAC6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1-c1ccccc1F
InChIInChI=1S/C18H18FN5O3/c1-11-10-23-14-15(21(2)18(27)22(16(14)26)8-5-9-25)20-17(23)24(11)13-7-4-3-6-12(13)19/h3-4,6-7,10,25H,5,8-9H2,1-2H3
InChIKeyKEUWSPBJCWKVFQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP0.97
Rot. Bonds4

About 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6463028) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6463028
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1-c1ccccc1F
InChIInChI=1S/C18H18FN5O3/c1-11-10-23-14-15(21(2)18(27)22(16(14)26)8-5-9-25)20-17(23)24(11)13-7-4-3-6-12(13)19/h3-4,6-7,10,25H,5,8-9H2,1-2H3
InChIKeyKEUWSPBJCWKVFQ-UHFFFAOYSA-N
XLogP0.97
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 6462558
2-butyl-6-(2-chlorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 7520567
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
6-(2-fluorophenyl)-4,7-dimethyl-2-[(2S)-3-oxobutan-2-yl]purino[7,8-a]imidazole-1,3-dione
CID 7214024
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
2-ethyl-6-(2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16797995
4,7-dimethyl-6-(2-propoxyphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7586071
6-(2-fluorophenyl)-4-methyl-2-(2-oxopropyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615242
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 6463028) is 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1-c1ccccc1F.
What is the InChIKey of 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is KEUWSPBJCWKVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-11-10-23-14-15(21(2)18(27)22(16(14)26)8-5-9-25)20-17(23)24(11)13-7-4-3-6-12(13)19/h3-4,6-7,10,25H,5,8-9H2,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6463028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).