2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid

C10H11N3O3 — CID 79274156

IUPAC2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc(OC)n1
InChIInChI=1S/C10H11N3O3/c1-3-6-13(7-9(14)15)10-11-5-4-8(12-10)16-2/h1,4-5H,6-7H2,2H3,(H,14,15)
InChIKeyRRSYPDITOIFXNE-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.01
Rot. Bonds5

About 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid

2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79274156) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
PubChem CID79274156
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nccc(OC)n1
InChIInChI=1S/C10H11N3O3/c1-3-6-13(7-9(14)15)10-11-5-4-8(12-10)16-2/h1,4-5H,6-7H2,2H3,(H,14,15)
InChIKeyRRSYPDITOIFXNE-UHFFFAOYSA-N
XLogP0.01
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid (CID 79274156) is 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nccc(OC)n1.
What is the InChIKey of 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is RRSYPDITOIFXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-6-13(7-9(14)15)10-11-5-4-8(12-10)16-2/h1,4-5H,6-7H2,2H3,(H,14,15).
What are the key properties of 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid?
2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 221.22 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxypyrimidin-2-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79274156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).