4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

C17H21N5O2 — CID 6485051

IUPAC4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C17H21N5O2/c1-10(2)7-20-12(5)9-21-13-14(18-16(20)21)19(6)17(24)22(15(13)23)8-11(3)4/h9H,1,3,7-8H2,2,4-6H3
InChIKeyOXQSVGIFDPZTSC-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.61
Rot. Bonds4

About 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 6485051) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID6485051
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(C)cn23)n(C)c1=O
InChIInChI=1S/C17H21N5O2/c1-10(2)7-20-12(5)9-21-13-14(18-16(20)21)19(6)17(24)22(15(13)23)8-11(3)4/h9H,1,3,7-8H2,2,4-6H3
InChIKeyOXQSVGIFDPZTSC-UHFFFAOYSA-N
XLogP1.61
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (CID 6485051) is 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(C)cn23)n(C)c1=O.
What is the InChIKey of 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is OXQSVGIFDPZTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-10(2)7-20-12(5)9-21-13-14(18-16(20)21)19(6)17(24)22(15(13)23)8-11(3)4/h9H,1,3,7-8H2,2,4-6H3.
What are the key properties of 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 327.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6485051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).