3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid

C13H19N3O4 — CID 166343804

IUPAC3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1ncncc1CNCC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H19N3O4/c1-19-11-10(6-15-9-16-11)5-14-7-13(12(17)18)3-2-4-20-8-13/h6,9,14H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyDEIFQOKMJIHONZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.46
Rot. Bonds6

About 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid

3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid (PubChem CID 166343804) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid
PubChem CID166343804
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid
SMILESCOc1ncncc1CNCC1(C(=O)O)CCCOC1
InChIInChI=1S/C13H19N3O4/c1-19-11-10(6-15-9-16-11)5-14-7-13(12(17)18)3-2-4-20-8-13/h6,9,14H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyDEIFQOKMJIHONZ-UHFFFAOYSA-N
XLogP0.46
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid (CID 166343804) is 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid is COc1ncncc1CNCC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid?
The InChIKey is DEIFQOKMJIHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-19-11-10(6-15-9-16-11)5-14-7-13(12(17)18)3-2-4-20-8-13/h6,9,14H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid?
3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxypyrimidin-5-yl)methylamino]methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 166343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).