1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione

C23H21ClF2N4O3 — CID 25060304

IUPAC1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2Cc2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C23H21ClF2N4O3/c1-3-18-27-20-19(28(18)2)21(31)30(13-14-4-8-16(24)9-5-14)23(32)29(20)12-15-6-10-17(11-7-15)33-22(25)26/h4-11,22H,3,12-13H2,1-2H3
InChIKeyMWYKAMTUCWNADD-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.81
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione (PubChem CID 25060304) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione
PubChem CID25060304
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2Cc2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C23H21ClF2N4O3/c1-3-18-27-20-19(28(18)2)21(31)30(13-14-4-8-16(24)9-5-14)23(32)29(20)12-15-6-10-17(11-7-15)33-22(25)26/h4-11,22H,3,12-13H2,1-2H3
InChIKeyMWYKAMTUCWNADD-UHFFFAOYSA-N
XLogP3.81
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione (CID 25060304) is 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione is CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2Cc2ccc(OC(F)F)cc2)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione?
The InChIKey is MWYKAMTUCWNADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-3-18-27-20-19(28(18)2)21(31)30(13-14-4-8-16(24)9-5-14)23(32)29(20)12-15-6-10-17(11-7-15)33-22(25)26/h4-11,22H,3,12-13H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione has a molecular weight of 474.90 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 25060304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).