2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid

C12H19N3O3 — CID 66317884

IUPAC2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(OCC)ncn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-5-6-9(12(16)17)15-10-7-11(18-4-2)14-8-13-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyIVZYMHCLEIMQHN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.93
Rot. Bonds8

About 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid

2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid (PubChem CID 66317884) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid
PubChem CID66317884
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1cc(OCC)ncn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-5-6-9(12(16)17)15-10-7-11(18-4-2)14-8-13-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyIVZYMHCLEIMQHN-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid (CID 66317884) is 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid is CCCCC(Nc1cc(OCC)ncn1)C(=O)O.
What is the InChIKey of 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is IVZYMHCLEIMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-5-6-9(12(16)17)15-10-7-11(18-4-2)14-8-13-10/h7-9H,3-6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid?
2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxypyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 66317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).