7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

C25H27ClF2N4O5 — CID 129112296

IUPAC7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(OCc1cccc(OC(C)(F)F)c1)N2
InChIInChI=1S/C25H27ClF2N4O5/c1-25(27,28)37-19-6-3-5-17(13-19)15-36-23-29-21-20(32(23)14-16-7-9-18(26)10-8-16)22(34)31(11-4-12-33)24(35)30(21)2/h3,5-10,13,23,29,33H,4,11-12,14-15H2,1-2H3
InChIKeyYFJDFHMIRKQZMH-UHFFFAOYSA-N
MW536.96 g/mol
LogP3.51
Rot. Bonds10

About 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (PubChem CID 129112296) has the molecular formula C25H27ClF2N4O5 and a molecular weight of 536.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
PubChem CID129112296
Molecular FormulaC25H27ClF2N4O5
Molecular Weight536.96 g/mol
Exact Mass536.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(OCc1cccc(OC(C)(F)F)c1)N2
InChIInChI=1S/C25H27ClF2N4O5/c1-25(27,28)37-19-6-3-5-17(13-19)15-36-23-29-21-20(32(23)14-16-7-9-18(26)10-8-16)22(34)31(11-4-12-33)24(35)30(21)2/h3,5-10,13,23,29,33H,4,11-12,14-15H2,1-2H3
InChIKeyYFJDFHMIRKQZMH-UHFFFAOYSA-N
XLogP3.51
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione (CID 129112296) is 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCCO)c1=O)N(Cc1ccc(Cl)cc1)C(OCc1cccc(OC(C)(F)F)c1)N2.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
The InChIKey is YFJDFHMIRKQZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O5/c1-25(27,28)37-19-6-3-5-17(13-19)15-36-23-29-21-20(32(23)14-16-7-9-18(26)10-8-16)22(34)31(11-4-12-33)24(35)30(21)2/h3,5-10,13,23,29,33H,4,11-12,14-15H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione has a molecular weight of 536.96 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).