3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione

C21H16ClFN4O2 — CID 46060885

IUPAC3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN4O2/c1-2-10-25-13-24-19-18(25)20(28)26(12-14-6-3-4-9-17(14)23)21(29)27(19)16-8-5-7-15(22)11-16/h2-9,11,13H,1,10,12H2
InChIKeyGFVIABVEIIRVBY-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.38
Rot. Bonds5

About 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione

3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione (PubChem CID 46060885) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
PubChem CID46060885
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN4O2/c1-2-10-25-13-24-19-18(25)20(28)26(12-14-6-3-4-9-17(14)23)21(29)27(19)16-8-5-7-15(22)11-16/h2-9,11,13H,1,10,12H2
InChIKeyGFVIABVEIIRVBY-UHFFFAOYSA-N
XLogP3.38
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.38
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-(3-chlorophenyl)-7-[(2-fluorophenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047398
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-[(3-fluorophenyl)methyl]purine-2,6-dione
CID 46061319
2-[[3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863091
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415
7-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-prop-2-enylpurine-2,6-dione
CID 46061729
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
7-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 42862730
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
1-benzyl-3-(3-fluorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061356
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione (CID 46060885) is 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione?
The InChIKey is GFVIABVEIIRVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-2-10-25-13-24-19-18(25)20(28)26(12-14-6-3-4-9-17(14)23)21(29)27(19)16-8-5-7-15(22)11-16/h2-9,11,13H,1,10,12H2.
What are the key properties of 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione?
3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione has a molecular weight of 410.84 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2-fluorophenyl)methyl]-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).