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

C17H16F2N4O3 — CID 46060671

IUPAC3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N4O3/c1-3-6-21-10-20-15-14(21)16(24)22(7-8-26-2)17(25)23(15)13-5-4-11(18)9-12(13)19/h3-5,9-10H,1,6-8H2,2H3
InChIKeyYAVGAWRGDXPVQP-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.46
Rot. Bonds6

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

3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione (PubChem CID 46060671) has the molecular formula C17H16F2N4O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
PubChem CID46060671
Molecular FormulaC17H16F2N4O3
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1F
InChIInChI=1S/C17H16F2N4O3/c1-3-6-21-10-20-15-14(21)16(24)22(7-8-26-2)17(25)23(15)13-5-4-11(18)9-12(13)19/h3-5,9-10H,1,6-8H2,2H3
InChIKeyYAVGAWRGDXPVQP-UHFFFAOYSA-N
XLogP1.46
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluorophenyl)-7-ethyl-1-prop-2-enylpurine-2,6-dione
CID 83282655
7-[(2,4-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-naphthalen-1-ylpurine-2,6-dione
CID 46163738
3-(4-fluorophenyl)-1-(2-methoxyethyl)-7-propylpurine-2,6-dione
CID 46062228
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563
7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
CID 46061125
1-(2-methoxyethyl)-3-(2-methylphenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061226
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047584
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
CID 46047221
3-(2,4-difluorophenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047588

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione (CID 46060671) is 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione?
The InChIKey is YAVGAWRGDXPVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3/c1-3-6-21-10-20-15-14(21)16(24)22(7-8-26-2)17(25)23(15)13-5-4-11(18)9-12(13)19/h3-5,9-10H,1,6-8H2,2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione?
3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione has a molecular weight of 362.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(2-methoxyethyl)-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46060671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).