tert-butyl 2-pyrimidin-5-ylprop-2-enoate

C11H14N2O2 — CID 56974491

IUPACtert-butyl 2-pyrimidin-5-ylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1cncnc1
InChIInChI=1S/C11H14N2O2/c1-8(9-5-12-7-13-6-9)10(14)15-11(2,3)4/h5-7H,1H2,2-4H3
InChIKeyOGKXAYXDDAPONH-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl 2-pyrimidin-5-ylprop-2-enoate

tert-butyl 2-pyrimidin-5-ylprop-2-enoate (PubChem CID 56974491) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is tert-butyl 2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-pyrimidin-5-ylprop-2-enoate
PubChem CID56974491
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nametert-butyl 2-pyrimidin-5-ylprop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)c1cncnc1
InChIInChI=1S/C11H14N2O2/c1-8(9-5-12-7-13-6-9)10(14)15-11(2,3)4/h5-7H,1H2,2-4H3
InChIKeyOGKXAYXDDAPONH-UHFFFAOYSA-N
XLogP1.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-pyrimidin-5-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrimidin-5-ylprop-2-enoate?
The IUPAC name of tert-butyl 2-pyrimidin-5-ylprop-2-enoate (CID 56974491) is tert-butyl 2-pyrimidin-5-ylprop-2-enoate.
What is the SMILES notation for tert-butyl 2-pyrimidin-5-ylprop-2-enoate?
The canonical SMILES for tert-butyl 2-pyrimidin-5-ylprop-2-enoate is C=C(C(=O)OC(C)(C)C)c1cncnc1.
What is the InChIKey of tert-butyl 2-pyrimidin-5-ylprop-2-enoate?
The InChIKey is OGKXAYXDDAPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-8(9-5-12-7-13-6-9)10(14)15-11(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of tert-butyl 2-pyrimidin-5-ylprop-2-enoate?
tert-butyl 2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 56974491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).