2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one

C18H29N5O3 — CID 178099996

IUPAC2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(CCCN3C(C)COCC3C)c2n1
InChIInChI=1S/C18H29N5O3/c1-4-5-9-26-17-19-10-15-16(21-17)23(18(24)20-15)8-6-7-22-13(2)11-25-12-14(22)3/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24)
InChIKeyXKEGEYNDLOQGHE-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.80
Rot. Bonds8

About 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one

2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one (PubChem CID 178099996) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
PubChem CID178099996
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one
SMILESCCCCOc1ncc2[nH]c(=O)n(CCCN3C(C)COCC3C)c2n1
InChIInChI=1S/C18H29N5O3/c1-4-5-9-26-17-19-10-15-16(21-17)23(18(24)20-15)8-6-7-22-13(2)11-25-12-14(22)3/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24)
InChIKeyXKEGEYNDLOQGHE-UHFFFAOYSA-N
XLogP1.80
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one?
The IUPAC name of 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one (CID 178099996) is 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one.
What is the SMILES notation for 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one?
The canonical SMILES for 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one is CCCCOc1ncc2[nH]c(=O)n(CCCN3C(C)COCC3C)c2n1.
What is the InChIKey of 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one?
The InChIKey is XKEGEYNDLOQGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-4-5-9-26-17-19-10-15-16(21-17)23(18(24)20-15)8-6-7-22-13(2)11-25-12-14(22)3/h10,13-14H,4-9,11-12H2,1-3H3,(H,20,24).
What are the key properties of 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one?
2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one has a molecular weight of 363.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[3-(3,5-dimethylmorpholin-4-yl)propyl]-7H-purin-8-one is sourced from PubChem (CID 178099996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).