1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione

C14H20N5O2+ — CID 78304337

IUPAC1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
SMILESC=CCNC1=[N+](CC(=C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H19N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h6,10H,1-2,7-8H2,3-5H3/p+1
InChIKeyVJBPEELXYFHTDB-UHFFFAOYSA-O
MW290.35 g/mol
LogP0.01
Rot. Bonds4

About 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 78304337) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
PubChem CID78304337
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
SMILESC=CCNC1=[N+](CC(=C)C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C14H19N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h6,10H,1-2,7-8H2,3-5H3/p+1
InChIKeyVJBPEELXYFHTDB-UHFFFAOYSA-O
XLogP0.01
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione (CID 78304337) is 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione is C=CCNC1=[N+](CC(=C)C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is VJBPEELXYFHTDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N5O2/c1-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)18(5)14(21)17(11)4/h6,10H,1-2,7-8H2,3-5H3/p+1.
What are the key properties of 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 290.35 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylprop-2-enyl)-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78304337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).