8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione

C21H27N5O4 — CID 42631614

IUPAC8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCCC1
InChIInChI=1S/C21H27N5O4/c1-24-19-17(20(27)25(2)21(24)28)22-18(23-19)14-7-8-15(16(13-14)29-3)30-12-11-26-9-5-4-6-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyUDUDPDCSVFAFFL-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.50
Rot. Bonds6

About 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 42631614) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID42631614
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCCC1
InChIInChI=1S/C21H27N5O4/c1-24-19-17(20(27)25(2)21(24)28)22-18(23-19)14-7-8-15(16(13-14)29-3)30-12-11-26-9-5-4-6-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyUDUDPDCSVFAFFL-UHFFFAOYSA-N
XLogP1.50
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 42631614) is 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione is COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCCC1.
What is the InChIKey of 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is UDUDPDCSVFAFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-24-19-17(20(27)25(2)21(24)28)22-18(23-19)14-7-8-15(16(13-14)29-3)30-12-11-26-9-5-4-6-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23).
What are the key properties of 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 413.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 42631614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).