1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

C23H23FN4O2 — CID 46047611

IUPAC1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C23H23FN4O2/c1-4-27-22(29)20-21(25-14-26(20)13-17-7-5-6-8-19(17)24)28(23(27)30)18-11-9-16(10-12-18)15(2)3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyMCYRBGZYNWLVRX-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.68
Rot. Bonds5

About 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione

1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46047611) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID46047611
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C23H23FN4O2/c1-4-27-22(29)20-21(25-14-26(20)13-17-7-5-6-8-19(17)24)28(23(27)30)18-11-9-16(10-12-18)15(2)3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyMCYRBGZYNWLVRX-UHFFFAOYSA-N
XLogP3.68
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46047611) is 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is MCYRBGZYNWLVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-4-27-22(29)20-21(25-14-26(20)13-17-7-5-6-8-19(17)24)28(23(27)30)18-11-9-16(10-12-18)15(2)3/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 406.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46047611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).