1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione

C13H17N5O2 — CID 118467475

IUPAC1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNC12N=C(CC=C)N=C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H17N5O2/c1-5-7-9-15-10-11(19)17(3)12(20)18(4)13(10,16-9)14-8-6-2/h5-6,14H,1-2,7-8H2,3-4H3
InChIKeyRZROFQWKBBVTCI-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.37
Rot. Bonds5

About 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione

1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione (PubChem CID 118467475) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione
PubChem CID118467475
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione
SMILESC=CCNC12N=C(CC=C)N=C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H17N5O2/c1-5-7-9-15-10-11(19)17(3)12(20)18(4)13(10,16-9)14-8-6-2/h5-6,14H,1-2,7-8H2,3-4H3
InChIKeyRZROFQWKBBVTCI-UHFFFAOYSA-N
XLogP0.37
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione (CID 118467475) is 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione is C=CCNC12N=C(CC=C)N=C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione?
The InChIKey is RZROFQWKBBVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-5-7-9-15-10-11(19)17(3)12(20)18(4)13(10,16-9)14-8-6-2/h5-6,14H,1-2,7-8H2,3-4H3.
What are the key properties of 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione?
1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione has a molecular weight of 275.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-prop-2-enyl-4-(prop-2-enylamino)purine-2,6-dione is sourced from PubChem (CID 118467475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).