sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

C19H17N4NaO8 — CID 23682789

IUPACsodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyFUHMZYWBSHTEDZ-UHFFFAOYSA-M
MW452.36 g/mol
LogP-1.75
Rot. Bonds9

About sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate (PubChem CID 23682789) has the molecular formula C19H17N4NaO8 and a molecular weight of 452.36 g/mol. Its IUPAC name is sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate.

Molecular Properties

Compound Namesodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
PubChem CID23682789
Molecular FormulaC19H17N4NaO8
Molecular Weight452.36 g/mol
Exact Mass452.09
IUPAC Namesodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1
InChIKeyFUHMZYWBSHTEDZ-UHFFFAOYSA-M
XLogP-1.75
TPSA147.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate 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 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The IUPAC name of sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate (CID 23682789) is sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate.
What is the SMILES notation for sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The canonical SMILES for sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
The InChIKey is FUHMZYWBSHTEDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate?
sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate has a molecular weight of 452.36 g/mol, XLogP of -1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate is sourced from PubChem (CID 23682789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).