(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione

C12H12F3N3O2 — CID 19702787

IUPAC(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione
SMILESCc1ncncc1C(=O)/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-7-8(4-16-6-17-7)10(19)9(5-18(2)3)11(20)12(13,14)15/h4-6H,1-3H3/b9-5-
InChIKeyGZFAFJXBLGOTKW-UITAMQMPSA-N
MW287.24 g/mol
LogP1.54
Rot. Bonds4

About (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione

(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione (PubChem CID 19702787) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione
PubChem CID19702787
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione
SMILESCc1ncncc1C(=O)/C(=C/N(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C12H12F3N3O2/c1-7-8(4-16-6-17-7)10(19)9(5-18(2)3)11(20)12(13,14)15/h4-6H,1-3H3/b9-5-
InChIKeyGZFAFJXBLGOTKW-UITAMQMPSA-N
XLogP1.54
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione (CID 19702787) is (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione is Cc1ncncc1C(=O)/C(=C/N(C)C)C(=O)C(F)(F)F.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione?
The InChIKey is GZFAFJXBLGOTKW-UITAMQMPSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-7-8(4-16-6-17-7)10(19)9(5-18(2)3)11(20)12(13,14)15/h4-6H,1-3H3/b9-5-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione?
(2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione has a molecular weight of 287.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-4,4,4-trifluoro-1-(4-methylpyrimidin-5-yl)butane-1,3-dione is sourced from PubChem (CID 19702787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).