lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate

C13H12LiN3O5 — CID 23666953

IUPAClithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCOc1cc(OC)nc(C(O)c2cccnc2C(=O)[O-])n1.[Li+]
InChIInChI=1S/C13H13N3O5.Li/c1-20-8-6-9(21-2)16-12(15-8)11(17)7-4-3-5-14-10(7)13(18)19;/h3-6,11,17H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyIJKNWWUOIWHPIK-UHFFFAOYSA-M
MW297.20 g/mol
LogP-3.66
Rot. Bonds5

About lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate

lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate (PubChem CID 23666953) has the molecular formula C13H12LiN3O5 and a molecular weight of 297.20 g/mol. Its IUPAC name is lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namelithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate
PubChem CID23666953
Molecular FormulaC13H12LiN3O5
Molecular Weight297.20 g/mol
Exact Mass297.09
IUPAC Namelithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate
SMILESCOc1cc(OC)nc(C(O)c2cccnc2C(=O)[O-])n1.[Li+]
InChIInChI=1S/C13H13N3O5.Li/c1-20-8-6-9(21-2)16-12(15-8)11(17)7-4-3-5-14-10(7)13(18)19;/h3-6,11,17H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyIJKNWWUOIWHPIK-UHFFFAOYSA-M
XLogP-3.66
TPSA117.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate?
The IUPAC name of lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate (CID 23666953) is lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate?
The canonical SMILES for lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate is COc1cc(OC)nc(C(O)c2cccnc2C(=O)[O-])n1.[Li+].
What is the InChIKey of lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate?
The InChIKey is IJKNWWUOIWHPIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O5.Li/c1-20-8-6-9(21-2)16-12(15-8)11(17)7-4-3-5-14-10(7)13(18)19;/h3-6,11,17H,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate?
lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate has a molecular weight of 297.20 g/mol, XLogP of -3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 23666953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).