3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione

C16H14F2N4O2 — CID 83282655

IUPAC3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C16H14F2N4O2/c1-3-7-21-15(23)13-14(19-9-20(13)4-2)22(16(21)24)12-6-5-10(17)8-11(12)18/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeySNDVXHVLBZRQCP-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.83
Rot. Bonds4

About 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione

3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 83282655) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
PubChem CID83282655
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2CC)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C16H14F2N4O2/c1-3-7-21-15(23)13-14(19-9-20(13)4-2)22(16(21)24)12-6-5-10(17)8-11(12)18/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeySNDVXHVLBZRQCP-UHFFFAOYSA-N
XLogP1.83
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
CID 46060671
7-ethyl-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047727
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
CID 46061125
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
3-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
7-[(3,4-dichlorophenyl)methyl]-3-(2-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 83289316
1-benzyl-7-ethyl-3-(4-fluorophenyl)purine-2,6-dione
CID 46061023

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione (CID 83282655) is 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2CC)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is SNDVXHVLBZRQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-3-7-21-15(23)13-14(19-9-20(13)4-2)22(16(21)24)12-6-5-10(17)8-11(12)18/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione?
3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 332.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 83282655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).