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

C27H20N3NaO5 — CID 67160041

IUPACsodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(OCC(=O)[O-])c4)c23)cc1.[Na+]
InChIInChI=1S/C27H21N3O5.Na/c1-33-20-12-10-17(11-13-20)23-24-26(30-19-8-5-9-21(14-19)34-15-22(31)32)28-16-29-27(24)35-25(23)18-6-3-2-4-7-18;/h2-14,16H,15H2,1H3,(H,31,32)(H,28,29,30);/q;+1/p-1
InChIKeyNVCVDOJTQVUVRJ-UHFFFAOYSA-M
MW489.46 g/mol
LogP1.44
Rot. Bonds8

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

sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (PubChem CID 67160041) has the molecular formula C27H20N3NaO5 and a molecular weight of 489.46 g/mol. Its IUPAC name is sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
PubChem CID67160041
Molecular FormulaC27H20N3NaO5
Molecular Weight489.46 g/mol
Exact Mass489.13
IUPAC Namesodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(OCC(=O)[O-])c4)c23)cc1.[Na+]
InChIInChI=1S/C27H21N3O5.Na/c1-33-20-12-10-17(11-13-20)23-24-26(30-19-8-5-9-21(14-19)34-15-22(31)32)28-16-29-27(24)35-25(23)18-6-3-2-4-7-18;/h2-14,16H,15H2,1H3,(H,31,32)(H,28,29,30);/q;+1/p-1
InChIKeyNVCVDOJTQVUVRJ-UHFFFAOYSA-M
XLogP1.44
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?
The IUPAC name of sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate (CID 67160041) is sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate.
What is the SMILES notation for sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?
The canonical SMILES for sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(Nc4cccc(OCC(=O)[O-])c4)c23)cc1.[Na+].
What is the InChIKey of sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?
The InChIKey is NVCVDOJTQVUVRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21N3O5.Na/c1-33-20-12-10-17(11-13-20)23-24-26(30-19-8-5-9-21(14-19)34-15-22(31)32)28-16-29-27(24)35-25(23)18-6-3-2-4-7-18;/h2-14,16H,15H2,1H3,(H,31,32)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate?
sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate has a molecular weight of 489.46 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 67160041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).