7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

C22H19ClF2N4O3 — CID 121354548

IUPAC7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(C)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H19ClF2N4O3/c1-22(24,25)14-6-10-16(11-7-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-4-8-15(23)9-5-13/h4-11H,12H2,1-3H3
InChIKeyKBTLNVLXRJWYOV-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.04
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (PubChem CID 121354548) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
PubChem CID121354548
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(C)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H19ClF2N4O3/c1-22(24,25)14-6-10-16(11-7-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-4-8-15(23)9-5-13/h4-11H,12H2,1-3H3
InChIKeyKBTLNVLXRJWYOV-UHFFFAOYSA-N
XLogP4.04
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione (CID 121354548) is 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(C(C)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KBTLNVLXRJWYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-22(24,25)14-6-10-16(11-7-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-4-8-15(23)9-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione has a molecular weight of 460.87 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 121354548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).