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

C13H18N5O2+ — CID 78304339

IUPAC1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
SMILESC=CCNC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H17N5O2/c1-5-7-14-12-15-10-9(18(12)8-6-2)11(19)17(4)13(20)16(10)3/h5-6,9H,1-2,7-8H2,3-4H3/p+1
InChIKeyKHHZKVAVRBUJMY-UHFFFAOYSA-O
MW276.32 g/mol
LogP-0.38
Rot. Bonds4

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

1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione (PubChem CID 78304339) has the molecular formula C13H18N5O2+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
PubChem CID78304339
Molecular FormulaC13H18N5O2+
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
SMILESC=CCNC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H17N5O2/c1-5-7-14-12-15-10-9(18(12)8-6-2)11(19)17(4)13(20)16(10)3/h5-6,9H,1-2,7-8H2,3-4H3/p+1
InChIKeyKHHZKVAVRBUJMY-UHFFFAOYSA-O
XLogP-0.38
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.38
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'}

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

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Related Compounds

(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
8,9-dimethyl-4,5-dihydro-3H-purine-2,6-dione
CID 58099827
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151
1,3-Dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione
CID 118467475
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
3-propyl-5H-purine-2,6-dione
CID 152743147
4-Prop-2-enyl-10-oxa-2,4,6-triaza-9-azoniatricyclo[4.3.1.03,8]deca-1(9),2-diene-5,7-dione
CID 174377027
2-(6,8-Dioxo-7-prop-2-enyl-1,9-dihydropurin-2-yl)acetamide
CID 176234553
8-methyl-1,3-bis(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 9882161
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione (CID 78304339) is 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione is C=CCNC1=[N+](CC=C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
The InChIKey is KHHZKVAVRBUJMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O2/c1-5-7-14-12-15-10-9(18(12)8-6-2)11(19)17(4)13(20)16(10)3/h5-6,9H,1-2,7-8H2,3-4H3/p+1.
What are the key properties of 1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione has a molecular weight of 276.32 g/mol, XLogP of -0.38, 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-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78304339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).