3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione

C20H16ClFN4O2 — CID 46047135

IUPAC3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C20H16ClFN4O2/c1-2-25-19(27)17-18(26(20(25)28)16-9-4-3-8-15(16)21)23-12-24(17)11-13-6-5-7-14(22)10-13/h3-10,12H,2,11H2,1H3
InChIKeyQPISQYPENQPVHM-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.21
Rot. Bonds4

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

3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione (PubChem CID 46047135) has the molecular formula C20H16ClFN4O2 and a molecular weight of 398.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione
PubChem CID46047135
Molecular FormulaC20H16ClFN4O2
Molecular Weight398.83 g/mol
Exact Mass398.09
IUPAC Name3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C20H16ClFN4O2/c1-2-25-19(27)17-18(26(20(25)28)16-9-4-3-8-15(16)21)23-12-24(17)11-13-6-5-7-14(22)10-13/h3-10,12H,2,11H2,1H3
InChIKeyQPISQYPENQPVHM-UHFFFAOYSA-N
XLogP3.21
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione (CID 46047135) is 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
The InChIKey is QPISQYPENQPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2/c1-2-25-19(27)17-18(26(20(25)28)16-9-4-3-8-15(16)21)23-12-24(17)11-13-6-5-7-14(22)10-13/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione?
3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione has a molecular weight of 398.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).