2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide

C22H24N6O6 — CID 45267991

IUPAC2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C22H24N6O6/c1-3-27-21(30)18-20(28(22(27)31)10-4-11-32-2)25-19(24-18)14-5-7-15(8-6-14)33-13-17(29)23-16-9-12-34-26-16/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,24,25)(H,23,26,29)
InChIKeyUPCXLOINHZXHJP-UHFFFAOYSA-N
MW468.47 g/mol
LogP1.62
Rot. Bonds10

About 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide

2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide (PubChem CID 45267991) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
PubChem CID45267991
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIInChI=1S/C22H24N6O6/c1-3-27-21(30)18-20(28(22(27)31)10-4-11-32-2)25-19(24-18)14-5-7-15(8-6-14)33-13-17(29)23-16-9-12-34-26-16/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,24,25)(H,23,26,29)
InChIKeyUPCXLOINHZXHJP-UHFFFAOYSA-N
XLogP1.62
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide (CID 45267991) is 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O.
What is the InChIKey of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide?
The InChIKey is UPCXLOINHZXHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6/c1-3-27-21(30)18-20(28(22(27)31)10-4-11-32-2)25-19(24-18)14-5-7-15(8-6-14)33-13-17(29)23-16-9-12-34-26-16/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,24,25)(H,23,26,29).
What are the key properties of 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide?
2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide has a molecular weight of 468.47 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 45267991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).