3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide

C16H15F2N3O — CID 126804543

IUPAC3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide
SMILESCCc1cc(NC(=O)C=Cc2c(F)cccc2F)nc(C)n1
InChIInChI=1S/C16H15F2N3O/c1-3-11-9-15(20-10(2)19-11)21-16(22)8-7-12-13(17)5-4-6-14(12)18/h4-9H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyIZKTXKSVQUNKJP-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.28
Rot. Bonds4

About 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide

3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide (PubChem CID 126804543) has the molecular formula C16H15F2N3O and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide
PubChem CID126804543
Molecular FormulaC16H15F2N3O
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide
SMILESCCc1cc(NC(=O)C=Cc2c(F)cccc2F)nc(C)n1
InChIInChI=1S/C16H15F2N3O/c1-3-11-9-15(20-10(2)19-11)21-16(22)8-7-12-13(17)5-4-6-14(12)18/h4-9H,3H2,1-2H3,(H,19,20,21,22)
InChIKeyIZKTXKSVQUNKJP-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide (CID 126804543) is 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide is CCc1cc(NC(=O)C=Cc2c(F)cccc2F)nc(C)n1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide?
The InChIKey is IZKTXKSVQUNKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O/c1-3-11-9-15(20-10(2)19-11)21-16(22)8-7-12-13(17)5-4-6-14(12)18/h4-9H,3H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide?
3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide has a molecular weight of 303.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-(6-ethyl-2-methylpyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 126804543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).