7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione

C24H24F2N4O2 — CID 46061125

IUPAC7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C24H24F2N4O2/c1-5-29-22(31)20-21(30(23(29)32)19-11-10-17(25)12-18(19)26)27-14-28(20)13-15-6-8-16(9-7-15)24(2,3)4/h6-12,14H,5,13H2,1-4H3
InChIKeyYJNBCJWZAJYRTG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.99
Rot. Bonds4

About 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione

7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione (PubChem CID 46061125) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
PubChem CID46061125
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C24H24F2N4O2/c1-5-29-22(31)20-21(30(23(29)32)19-11-10-17(25)12-18(19)26)27-14-28(20)13-15-6-8-16(9-7-15)24(2,3)4/h6-12,14H,5,13H2,1-4H3
InChIKeyYJNBCJWZAJYRTG-UHFFFAOYSA-N
XLogP3.99
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione?
The IUPAC name of 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione (CID 46061125) is 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione?
The InChIKey is YJNBCJWZAJYRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-5-29-22(31)20-21(30(23(29)32)19-11-10-17(25)12-18(19)26)27-14-28(20)13-15-6-8-16(9-7-15)24(2,3)4/h6-12,14H,5,13H2,1-4H3.
What are the key properties of 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione?
7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione has a molecular weight of 438.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)methyl]-3-(2,4-difluorophenyl)-1-ethylpurine-2,6-dione is sourced from PubChem (CID 46061125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).