methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate

C22H25N5O4 — CID 5298985

IUPACmethyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate
SMILESCOC(=O)CCCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H25N5O4/c1-24-19-18(20(29)25(2)22(24)30)27-14-16(15-10-6-4-7-11-15)26(21(27)23-19)13-9-5-8-12-17(28)31-3/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3
InChIKeyJEVJJIFNIIDSGR-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.09
Rot. Bonds7

About methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate

methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate (PubChem CID 5298985) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate
PubChem CID5298985
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Namemethyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate
SMILESCOC(=O)CCCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H25N5O4/c1-24-19-18(20(29)25(2)22(24)30)27-14-16(15-10-6-4-7-11-15)26(21(27)23-19)13-9-5-8-12-17(28)31-3/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3
InChIKeyJEVJJIFNIIDSGR-UHFFFAOYSA-N
XLogP2.09
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate with MolForge

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Related Compounds

1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
Med 27
CID 3080969
8-((3-(1H-Imidazol-1-YL)PR)amino)3-ME-7-(1-PH-ET)3,7-dihydro-1H-purine-2,6-dione
CID 645860
8-Butyl-1-Methyl-7-(2-Methylphenyl)-1h-Imidazo[2,1-F]purine-2,4(3h,8h)-Dione
CID 71546969
6-[4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]butyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 118736375
7-benzyl-8-(1H-imidazol-1-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 797199
3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 9974009
1-Benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione
CID 10472803
1-Benzyl-3-cyclohexylmethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10949114
1,3-Dibenzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10970979

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate?
The IUPAC name of methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate (CID 5298985) is methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate.
What is the SMILES notation for methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate?
The canonical SMILES for methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate is COC(=O)CCCCCn1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate?
The InChIKey is JEVJJIFNIIDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-24-19-18(20(29)25(2)22(24)30)27-14-16(15-10-6-4-7-11-15)26(21(27)23-19)13-9-5-8-12-17(28)31-3/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3.
What are the key properties of methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate?
methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate has a molecular weight of 423.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)hexanoate is sourced from PubChem (CID 5298985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).