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

C27H23N8NaO9 — CID 70290550

IUPACsodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+].c1cnc(Oc2ncccn2)nc1
InChIInChI=1S/C19H18N4O8.C8H6N4O.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;1-3-9-7(10-4-1)13-8-11-5-2-6-12-8;/h5-9H,1-4H3,(H,24,25);1-6H;/q;;+1/p-1
InChIKeyFLACXWDXNKKJET-UHFFFAOYSA-M
MW626.52 g/mol
LogP-0.69
Rot. Bonds11

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

sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine (PubChem CID 70290550) has the molecular formula C27H23N8NaO9 and a molecular weight of 626.52 g/mol. Its IUPAC name is sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine.

Molecular Properties

Compound Namesodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
PubChem CID70290550
Molecular FormulaC27H23N8NaO9
Molecular Weight626.52 g/mol
Exact Mass626.15
IUPAC Namesodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+].c1cnc(Oc2ncccn2)nc1
InChIInChI=1S/C19H18N4O8.C8H6N4O.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;1-3-9-7(10-4-1)13-8-11-5-2-6-12-8;/h5-9H,1-4H3,(H,24,25);1-6H;/q;;+1/p-1
InChIKeyFLACXWDXNKKJET-UHFFFAOYSA-M
XLogP-0.69
TPSA207.86 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Related Compounds

disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
CID 45357799
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzoic acid
CID 14880647
3-(4,6-dimethoxypyrimidin-2-yl)oxypyridin-2-amine
CID 52934007
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
ethyl 3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxylate
CID 14425834
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-phenylbenzenecarbothioic S-acid
CID 19901305
2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]aniline
CID 134106660
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]-[4-(dimethylamino)pyridin-1-ium-1-yl]methanone
CID 102206422
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(N-hydroxy-C-methylcarbonimidoyl)benzoate
CID 85250122

Frequently Asked Questions

What is the IUPAC name of sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine?
The IUPAC name of sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine (CID 70290550) is sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine.
What is the SMILES notation for sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine?
The canonical SMILES for sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[Na+].c1cnc(Oc2ncccn2)nc1.
What is the InChIKey of sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine?
The InChIKey is FLACXWDXNKKJET-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O8.C8H6N4O.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;1-3-9-7(10-4-1)13-8-11-5-2-6-12-8;/h5-9H,1-4H3,(H,24,25);1-6H;/q;;+1/p-1.
What are the key properties of sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine?
sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine has a molecular weight of 626.52 g/mol, XLogP of -0.69, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine is sourced from PubChem (CID 70290550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).