ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate

C11H12N2O2 — CID 15013404

IUPACethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1nc(C)cc(C)n1
InChIInChI=1S/C11H12N2O2/c1-4-15-11(14)6-5-10-12-8(2)7-9(3)13-10/h7H,4H2,1-3H3
InChIKeyZDKRDNLHYASZEE-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.01
Rot. Bonds1

About ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate

ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate (PubChem CID 15013404) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate
PubChem CID15013404
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1nc(C)cc(C)n1
InChIInChI=1S/C11H12N2O2/c1-4-15-11(14)6-5-10-12-8(2)7-9(3)13-10/h7H,4H2,1-3H3
InChIKeyZDKRDNLHYASZEE-UHFFFAOYSA-N
XLogP1.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate (CID 15013404) is ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate is CCOC(=O)C#Cc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate?
The InChIKey is ZDKRDNLHYASZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-4-15-11(14)6-5-10-12-8(2)7-9(3)13-10/h7H,4H2,1-3H3.
What are the key properties of ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate?
ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate has a molecular weight of 204.23 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,6-dimethylpyrimidin-2-yl)prop-2-ynoate is sourced from PubChem (CID 15013404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).