7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

C23H21ClF2N4O4 — CID 90402819

IUPAC7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-28-20-19(21(32)29(23(28)33)10-3-11-31)30(13-14-4-6-15(24)7-5-14)22(27-20)34-16-8-9-17(25)18(26)12-16/h4-9,12,31H,2-3,10-11,13H2,1H3
InChIKeyWMFLVYORMMCCBY-UHFFFAOYSA-N
MW490.89 g/mol
LogP3.53
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 90402819) has the molecular formula C23H21ClF2N4O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
PubChem CID90402819
Molecular FormulaC23H21ClF2N4O4
Molecular Weight490.89 g/mol
Exact Mass490.12
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF2N4O4/c1-2-28-20-19(21(32)29(23(28)33)10-3-11-31)30(13-14-4-6-15(24)7-5-14)22(27-20)34-16-8-9-17(25)18(26)12-16/h4-9,12,31H,2-3,10-11,13H2,1H3
InChIKeyWMFLVYORMMCCBY-UHFFFAOYSA-N
XLogP3.53
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione (CID 90402819) is 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is WMFLVYORMMCCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4/c1-2-28-20-19(21(32)29(23(28)33)10-3-11-31)30(13-14-4-6-15(24)7-5-14)22(27-20)34-16-8-9-17(25)18(26)12-16/h4-9,12,31H,2-3,10-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 490.89 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 90402819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).