disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride

C19H18N4Na2O8 — CID 173060137

IUPACdisodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[H-].[Na+].[Na+]
InChIInChI=1S/C19H18N4O8.2Na.H/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;2*+1;-1/p-1
InChIKeySKKGRNUMVWUJCS-UHFFFAOYSA-M
MW476.35 g/mol
LogP-4.63
Rot. Bonds9

About disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride

disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride (PubChem CID 173060137) has the molecular formula C19H18N4Na2O8 and a molecular weight of 476.35 g/mol. Its IUPAC name is disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride.

Molecular Properties

Compound Namedisodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
PubChem CID173060137
Molecular FormulaC19H18N4Na2O8
Molecular Weight476.35 g/mol
Exact Mass476.09
IUPAC Namedisodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
SMILESCOc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[H-].[Na+].[Na+]
InChIInChI=1S/C19H18N4O8.2Na.H/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;2*+1;-1/p-1
InChIKeySKKGRNUMVWUJCS-UHFFFAOYSA-M
XLogP-4.63
TPSA147.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 5-4.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

sodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-pyrimidin-2-yloxypyrimidine
CID 70290550
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
[2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]phenyl]methanol
CID 54218781
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
2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-(6-methyl-2-pyridinyl)benzoic acid
CID 19050637
methyl 2-(4,6-dimethoxypyrimidin-2-yl)oxy-6-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzoate
CID 6451138

Frequently Asked Questions

What is the IUPAC name of disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride?
The IUPAC name of disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride (CID 173060137) is disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride.
What is the SMILES notation for disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride?
The canonical SMILES for disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride is COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1.[H-].[Na+].[Na+].
What is the InChIKey of disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride?
The InChIKey is SKKGRNUMVWUJCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O8.2Na.H/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;2*+1;-1/p-1.
What are the key properties of disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride?
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride has a molecular weight of 476.35 g/mol, XLogP of -4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride is sourced from PubChem (CID 173060137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).