tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate

C13H18N2O4 — CID 102411502

IUPACtert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
SMILESCOc1ncc(/C=C/C(=O)OC(C)(C)C)c(OC)n1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-10(16)7-6-9-8-14-12(18-5)15-11(9)17-4/h6-8H,1-5H3/b7-6+
InChIKeyJGAWAFYDIGKFPF-VOTSOKGWSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate

tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate (PubChem CID 102411502) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
PubChem CID102411502
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate
SMILESCOc1ncc(/C=C/C(=O)OC(C)(C)C)c(OC)n1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-10(16)7-6-9-8-14-12(18-5)15-11(9)17-4/h6-8H,1-5H3/b7-6+
InChIKeyJGAWAFYDIGKFPF-VOTSOKGWSA-N
XLogP1.85
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate (CID 102411502) is tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate is COc1ncc(/C=C/C(=O)OC(C)(C)C)c(OC)n1.
What is the InChIKey of tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate?
The InChIKey is JGAWAFYDIGKFPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-10(16)7-6-9-8-14-12(18-5)15-11(9)17-4/h6-8H,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate?
tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 102411502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).