7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

C24H27N5O5 — CID 662626

IUPAC7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H27N5O5/c1-15-6-5-7-16(12-15)25-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)13-17(30)14-34-19-10-8-18(33-4)9-11-19/h5-12,17,30H,13-14H2,1-4H3,(H,25,26)
InChIKeyLVUWOYOPMGLSJX-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.93
Rot. Bonds8

About 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (PubChem CID 662626) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
PubChem CID662626
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione
SMILESCOc1ccc(OCC(O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H27N5O5/c1-15-6-5-7-16(12-15)25-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)13-17(30)14-34-19-10-8-18(33-4)9-11-19/h5-12,17,30H,13-14H2,1-4H3,(H,25,26)
InChIKeyLVUWOYOPMGLSJX-UHFFFAOYSA-N
XLogP1.93
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione (CID 662626) is 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is COc1ccc(OCC(O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
The InChIKey is LVUWOYOPMGLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-6-5-7-16(12-15)25-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)13-17(30)14-34-19-10-8-18(33-4)9-11-19/h5-12,17,30H,13-14H2,1-4H3,(H,25,26).
What are the key properties of 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione?
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione has a molecular weight of 465.51 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(3-methylanilino)purine-2,6-dione is sourced from PubChem (CID 662626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).