4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

C13H19N3O4 — CID 136972255

IUPAC4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-2-9-15-10(7-11(17)16-9)14-8-13(12(18)19)3-5-20-6-4-13/h7H,2-6,8H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyNEDWYOZOLVLITI-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds5

About 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 136972255) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID136972255
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-2-9-15-10(7-11(17)16-9)14-8-13(12(18)19)3-5-20-6-4-13/h7H,2-6,8H2,1H3,(H,18,19)(H2,14,15,16,17)
InChIKeyNEDWYOZOLVLITI-UHFFFAOYSA-N
XLogP0.63
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid (CID 136972255) is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is CCc1nc(NCC2(C(=O)O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is NEDWYOZOLVLITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-9-15-10(7-11(17)16-9)14-8-13(12(18)19)3-5-20-6-4-13/h7H,2-6,8H2,1H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 136972255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).