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

C11H17N3O3 — CID 66317667

IUPAC2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCOc1cc(NCC(CC)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O3/c1-3-8(11(15)16)6-12-9-5-10(17-4-2)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBOMWHJDXNNDNRZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.40
Rot. Bonds7

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

2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid (PubChem CID 66317667) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid
PubChem CID66317667
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid
SMILESCCOc1cc(NCC(CC)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O3/c1-3-8(11(15)16)6-12-9-5-10(17-4-2)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyBOMWHJDXNNDNRZ-UHFFFAOYSA-N
XLogP1.40
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.40
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]methyl]butanoic acid?
The IUPAC name of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid (CID 66317667) is 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid is CCOc1cc(NCC(CC)C(=O)O)ncn1.
What is the InChIKey of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid?
The InChIKey is BOMWHJDXNNDNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-8(11(15)16)6-12-9-5-10(17-4-2)14-7-13-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid?
2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.40, 7 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]methyl]butanoic acid is sourced from PubChem (CID 66317667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).