3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C13H19N5O2 — CID 78201881

IUPAC3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H19N5O2/c1-3-6-18-9-10(16(2)13(20)15-11(9)19)14-12(18)17-7-4-5-8-17/h3,9-10H,1,4-8H2,2H3,(H,15,19,20)
InChIKeyVKUIVKKPWXLJJP-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.18
Rot. Bonds2

About 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78201881) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78201881
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H19N5O2/c1-3-6-18-9-10(16(2)13(20)15-11(9)19)14-12(18)17-7-4-5-8-17/h3,9-10H,1,4-8H2,2H3,(H,15,19,20)
InChIKeyVKUIVKKPWXLJJP-UHFFFAOYSA-N
XLogP-0.18
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
N-ethyl-4-prop-2-enyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
CID 24730450
2-[8-(Dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 45053504
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
4,7-Dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283817
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
7-Ethyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 73328327
3-Methyl-7-propyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 73328329
8-(Dimethylamino)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328933
2-[4-(3-Methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73329026
1,3-dimethyl-8-piperazin-1-ium-1-ylidene-7-prop-2-enyl-5H-purine-2,6-dione
CID 73860470
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78201881) is 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is C=CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is VKUIVKKPWXLJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-3-6-18-9-10(16(2)13(20)15-11(9)19)14-12(18)17-7-4-5-8-17/h3,9-10H,1,4-8H2,2H3,(H,15,19,20).
What are the key properties of 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 277.33 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-prop-2-enyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78201881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).