prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C13H15N3O5 — CID 658539

IUPACprop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H15N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h1,8H,5-7H2,2-3H3,(H,14,15,16,17)
InChIKeyVJICEYDJXZPLNE-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.39
Rot. Bonds7

About prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 658539) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID658539
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Nameprop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESC#CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1
InChIInChI=1S/C13H15N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h1,8H,5-7H2,2-3H3,(H,14,15,16,17)
InChIKeyVJICEYDJXZPLNE-UHFFFAOYSA-N
XLogP0.39
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 658539) is prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is C#CCOC(=O)CCC(=O)Nc1cc(OC)nc(OC)n1.
What is the InChIKey of prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is VJICEYDJXZPLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-4-7-21-12(18)6-5-10(17)14-9-8-11(19-2)16-13(15-9)20-3/h1,8H,5-7H2,2-3H3,(H,14,15,16,17).
What are the key properties of prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 293.28 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 658539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).