8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione

C15H12N4O3 — CID 10827758

IUPAC8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(/C=C/c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C15H12N4O3/c1-3-8-19-14(20)12-13(18(2)15(19)21)17-11(16-12)7-6-10-5-4-9-22-10/h1,4-7,9H,8H2,2H3,(H,16,17)/b7-6+
InChIKeyDXDNJRPYHNDGFH-VOTSOKGWSA-N
MW296.29 g/mol
LogP0.82
Rot. Bonds3

About 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione

8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione (PubChem CID 10827758) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione
PubChem CID10827758
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(/C=C/c3ccco3)nc2n(C)c1=O
InChIInChI=1S/C15H12N4O3/c1-3-8-19-14(20)12-13(18(2)15(19)21)17-11(16-12)7-6-10-5-4-9-22-10/h1,4-7,9H,8H2,2H3,(H,16,17)/b7-6+
InChIKeyDXDNJRPYHNDGFH-VOTSOKGWSA-N
XLogP0.82
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[(E)-2-(3-chlorophenyl)ethenyl]-3-methyl-1-propyl-7H-purine-2,6-dione
CID 10936876
8-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 10854786
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 10854256
8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
CID 24815894
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 5379237
3-ethyl-2-[(E)-2-(furan-2-yl)ethenyl]quinazolin-4-one
CID 5377736
5-ethoxy-1-methyl-3-prop-2-ynylpyrido[2,3-d]pyrimidine-2,4-dione
CID 18567379
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione (CID 10827758) is 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione is C#CCn1c(=O)c2[nH]c(/C=C/c3ccco3)nc2n(C)c1=O.
What is the InChIKey of 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione?
The InChIKey is DXDNJRPYHNDGFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-3-8-19-14(20)12-13(18(2)15(19)21)17-11(16-12)7-6-10-5-4-9-22-10/h1,4-7,9H,8H2,2H3,(H,16,17)/b7-6+.
What are the key properties of 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione?
8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione has a molecular weight of 296.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-1-prop-2-ynyl-7H-purine-2,6-dione is sourced from PubChem (CID 10827758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).