5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid

C12H17N3O4 — CID 112636199

IUPAC5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccnc(NCC2CCC(C(=O)O)O2)n1
InChIInChI=1S/C12H17N3O4/c1-2-18-10-5-6-13-12(15-10)14-7-8-3-4-9(19-8)11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyLKLHZNZHNBEETM-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.92
Rot. Bonds6

About 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid

5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid (PubChem CID 112636199) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid
PubChem CID112636199
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccnc(NCC2CCC(C(=O)O)O2)n1
InChIInChI=1S/C12H17N3O4/c1-2-18-10-5-6-13-12(15-10)14-7-8-3-4-9(19-8)11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyLKLHZNZHNBEETM-UHFFFAOYSA-N
XLogP0.92
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid (CID 112636199) is 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid is CCOc1ccnc(NCC2CCC(C(=O)O)O2)n1.
What is the InChIKey of 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is LKLHZNZHNBEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-18-10-5-6-13-12(15-10)14-7-8-3-4-9(19-8)11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid?
5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-ethoxypyrimidin-2-yl)amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 112636199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).