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

C10H12N4O2 — CID 5380636

IUPAC1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
SMILESC/C=C/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H,1-3H3,(H,11,12)/b5-4+
InChIKeyHIFVVTDWYVDDIX-SNAWJCMRSA-N
MW220.23 g/mol
LogP-0.01
Rot. Bonds1

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

1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione (PubChem CID 5380636) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
PubChem CID5380636
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
SMILESC/C=C/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H,1-3H3,(H,11,12)/b5-4+
InChIKeyHIFVVTDWYVDDIX-SNAWJCMRSA-N
XLogP-0.01
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione with MolForge

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Related Compounds

(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855
8-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 5379237
8-[2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3074098
[(Z)-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylideneamino]thiourea
CID 136746789
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
CID 14920513
8-(1-aminopropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11776306
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione (CID 5380636) is 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione is C/C=C/c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione?
The InChIKey is HIFVVTDWYVDDIX-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H,1-3H3,(H,11,12)/b5-4+.
What are the key properties of 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione has a molecular weight of 220.23 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione is sourced from PubChem (CID 5380636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).