1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione

C13H17N5O2 — CID 118467472

IUPAC1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione
SMILESC=CCNC(C=C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O2/c1-5-7-14-8(6-2)10-15-9-11(16-10)17(3)13(20)18(4)12(9)19/h5-6,8,14H,1-2,7H2,3-4H3,(H,15,16)
InChIKeyKXKQNNGRQMYLSC-UHFFFAOYSA-N
MW275.31 g/mol
LogP-0.04
Rot. Bonds5

About 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione (PubChem CID 118467472) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione
PubChem CID118467472
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione
SMILESC=CCNC(C=C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O2/c1-5-7-14-8(6-2)10-15-9-11(16-10)17(3)13(20)18(4)12(9)19/h5-6,8,14H,1-2,7H2,3-4H3,(H,15,16)
InChIKeyKXKQNNGRQMYLSC-UHFFFAOYSA-N
XLogP-0.04
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione (CID 118467472) is 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione is C=CCNC(C=C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione?
The InChIKey is KXKQNNGRQMYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-5-7-14-8(6-2)10-15-9-11(16-10)17(3)13(20)18(4)12(9)19/h5-6,8,14H,1-2,7H2,3-4H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione has a molecular weight of 275.31 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(prop-2-enylamino)prop-2-enyl]-7H-purine-2,6-dione is sourced from PubChem (CID 118467472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).