sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate

C26H25N2NaO5 — CID 69076861

IUPACsodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CCCCC(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C26H26N2O5.Na/c1-17(8-6-7-11-21(29)30)32-25-23-22(18-12-14-20(31-2)15-13-18)24(19-9-4-3-5-10-19)33-26(23)28-16-27-25;/h3-5,9-10,12-17H,6-8,11H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyOSHFEHYLIAAGLV-UHFFFAOYSA-M
MW468.49 g/mol
LogP1.65
Rot. Bonds10

About sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate

sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate (PubChem CID 69076861) has the molecular formula C26H25N2NaO5 and a molecular weight of 468.49 g/mol. Its IUPAC name is sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate.

Molecular Properties

Compound Namesodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
PubChem CID69076861
Molecular FormulaC26H25N2NaO5
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Namesodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CCCCC(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C26H26N2O5.Na/c1-17(8-6-7-11-21(29)30)32-25-23-22(18-12-14-20(31-2)15-13-18)24(19-9-4-3-5-10-19)33-26(23)28-16-27-25;/h3-5,9-10,12-17H,6-8,11H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyOSHFEHYLIAAGLV-UHFFFAOYSA-M
XLogP1.65
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The IUPAC name of sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate (CID 69076861) is sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate.
What is the SMILES notation for sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The canonical SMILES for sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(OC(C)CCCCC(=O)[O-])c23)cc1.[Na+].
What is the InChIKey of sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The InChIKey is OSHFEHYLIAAGLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N2O5.Na/c1-17(8-6-7-11-21(29)30)32-25-23-22(18-12-14-20(31-2)15-13-18)24(19-9-4-3-5-10-19)33-26(23)28-16-27-25;/h3-5,9-10,12-17H,6-8,11H2,1-2H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate?
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate has a molecular weight of 468.49 g/mol, XLogP of 1.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate is sourced from PubChem (CID 69076861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).