(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

C16H16FN3OS — CID 67073760

IUPAC(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3OS/c1-20(2)10-13(14-8-9-18-16(19-14)22-3)15(21)11-4-6-12(17)7-5-11/h4-10H,1-3H3/b13-10+
InChIKeyFQRJCCQPTUTPJG-JLHYYAGUSA-N
MW317.39 g/mol
LogP3.12
Rot. Bonds5

About (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 67073760) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
PubChem CID67073760
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
SMILESCSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3OS/c1-20(2)10-13(14-8-9-18-16(19-14)22-3)15(21)11-4-6-12(17)7-5-11/h4-10H,1-3H3/b13-10+
InChIKeyFQRJCCQPTUTPJG-JLHYYAGUSA-N
XLogP3.12
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one (CID 67073760) is (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is CSc1nccc(/C(=C\N(C)C)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
The InChIKey is FQRJCCQPTUTPJG-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-20(2)10-13(14-8-9-18-16(19-14)22-3)15(21)11-4-6-12(17)7-5-11/h4-10H,1-3H3/b13-10+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 317.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 67073760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).