ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate

C16H14N2O2 — CID 15013405

IUPACethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(C)nc(-c2ccccc2)n1
InChIInChI=1S/C16H14N2O2/c1-3-20-15(19)10-9-14-11-12(2)17-16(18-14)13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3
InChIKeyCVGUGVNNNMTUKT-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.37
Rot. Bonds2

About ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate

ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate (PubChem CID 15013405) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate
PubChem CID15013405
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Nameethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(C)nc(-c2ccccc2)n1
InChIInChI=1S/C16H14N2O2/c1-3-20-15(19)10-9-14-11-12(2)17-16(18-14)13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3
InChIKeyCVGUGVNNNMTUKT-UHFFFAOYSA-N
XLogP2.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.37
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-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate (CID 15013405) is ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate is CCOC(=O)C#Cc1cc(C)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate?
The InChIKey is CVGUGVNNNMTUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-3-20-15(19)10-9-14-11-12(2)17-16(18-14)13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate?
ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate has a molecular weight of 266.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-2-phenylpyrimidin-4-yl)prop-2-ynoate is sourced from PubChem (CID 15013405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).