3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid

C10H16N4O2 — CID 102536297

IUPAC3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid
SMILESCCNc1ncc(CNCCC(=O)O)cn1
InChIInChI=1S/C10H16N4O2/c1-2-12-10-13-6-8(7-14-10)5-11-4-3-9(15)16/h6-7,11H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyVDOUYQDEMRTBHU-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.47
Rot. Bonds7

About 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid

3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid (PubChem CID 102536297) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid
PubChem CID102536297
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid
SMILESCCNc1ncc(CNCCC(=O)O)cn1
InChIInChI=1S/C10H16N4O2/c1-2-12-10-13-6-8(7-14-10)5-11-4-3-9(15)16/h6-7,11H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyVDOUYQDEMRTBHU-UHFFFAOYSA-N
XLogP0.47
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid (CID 102536297) is 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid is CCNc1ncc(CNCCC(=O)O)cn1.
What is the InChIKey of 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid?
The InChIKey is VDOUYQDEMRTBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-2-12-10-13-6-8(7-14-10)5-11-4-3-9(15)16/h6-7,11H,2-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid?
3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)pyrimidin-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 102536297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).