(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one

C20H19FN4O — CID 88964904

IUPAC(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one
SMILESC/C(N)=C(/C=C1\NC(=O)C=C(c2ccc(N)cc2)N1)c1ccccc1F
InChIInChI=1S/C20H19FN4O/c1-12(22)16(15-4-2-3-5-17(15)21)10-19-24-18(11-20(26)25-19)13-6-8-14(23)9-7-13/h2-11,24H,22-23H2,1H3,(H,25,26)/b16-12+,19-10-
InChIKeyNULOHSDRTGYKEB-QLMHLWJISA-N
MW350.40 g/mol
LogP2.70
Rot. Bonds3

About (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one

(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one (PubChem CID 88964904) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one
PubChem CID88964904
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one
SMILESC/C(N)=C(/C=C1\NC(=O)C=C(c2ccc(N)cc2)N1)c1ccccc1F
InChIInChI=1S/C20H19FN4O/c1-12(22)16(15-4-2-3-5-17(15)21)10-19-24-18(11-20(26)25-19)13-6-8-14(23)9-7-13/h2-11,24H,22-23H2,1H3,(H,25,26)/b16-12+,19-10-
InChIKeyNULOHSDRTGYKEB-QLMHLWJISA-N
XLogP2.70
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one?
The IUPAC name of (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one (CID 88964904) is (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one is C/C(N)=C(/C=C1\NC(=O)C=C(c2ccc(N)cc2)N1)c1ccccc1F.
What is the InChIKey of (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one?
The InChIKey is NULOHSDRTGYKEB-QLMHLWJISA-N. The full InChI is InChI=1S/C20H19FN4O/c1-12(22)16(15-4-2-3-5-17(15)21)10-19-24-18(11-20(26)25-19)13-6-8-14(23)9-7-13/h2-11,24H,22-23H2,1H3,(H,25,26)/b16-12+,19-10-.
What are the key properties of (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one?
(2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one has a molecular weight of 350.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-amino-2-(2-fluorophenyl)but-2-enylidene]-6-(4-aminophenyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 88964904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).