7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C16H21N5O2 — CID 16812080

IUPAC7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C16H21N5O2/c1-7-8-20-10(16(2,3)4)9-21-11-12(17-14(20)21)18(5)15(23)19(6)13(11)22/h7,9H,1,8H2,2-6H3
InChIKeyUDYPAYYKQOLTMA-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.17
Rot. Bonds2

About 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16812080) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16812080
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C16H21N5O2/c1-7-8-20-10(16(2,3)4)9-21-11-12(17-14(20)21)18(5)15(23)19(6)13(11)22/h7,9H,1,8H2,2-6H3
InChIKeyUDYPAYYKQOLTMA-UHFFFAOYSA-N
XLogP1.17
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 16812086
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-[2-(dimethylamino)ethyl]-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 91901205
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
6-[3-(dimethylamino)propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4969814

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16812080) is 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UDYPAYYKQOLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-7-8-20-10(16(2,3)4)9-21-11-12(17-14(20)21)18(5)15(23)19(6)13(11)22/h7,9H,1,8H2,2-6H3.
What are the key properties of 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 315.38 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16812080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).