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

C11H17N3O3 — CID 66317659

IUPAC2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCOc1cc(N(C)C(CC)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O3/c1-4-8(11(15)16)14(3)9-6-10(17-5-2)13-7-12-9/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyLSSCJPQFLPCPCN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds6

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

2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid (PubChem CID 66317659) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid
PubChem CID66317659
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCOc1cc(N(C)C(CC)C(=O)O)ncn1
InChIInChI=1S/C11H17N3O3/c1-4-8(11(15)16)14(3)9-6-10(17-5-2)13-7-12-9/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyLSSCJPQFLPCPCN-UHFFFAOYSA-N
XLogP1.17
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid?
The IUPAC name of 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid (CID 66317659) is 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid is CCOc1cc(N(C)C(CC)C(=O)O)ncn1.
What is the InChIKey of 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid?
The InChIKey is LSSCJPQFLPCPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-8(11(15)16)14(3)9-6-10(17-5-2)13-7-12-9/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid?
2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxypyrimidin-4-yl)-methylamino]butanoic acid is sourced from PubChem (CID 66317659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).