(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C20H24FN5O — CID 122332886

IUPAC(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)n1
InChIInChI=1S/C20H24FN5O/c1-15-14-18(24(2)3)23-20(22-15)26-12-10-25(11-13-26)19(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,10-13H2,1-3H3/b9-8+
InChIKeyUIADIUAYACICDL-CMDGGOBGSA-N
MW369.44 g/mol
LogP2.35
Rot. Bonds4

About (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 122332886) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID122332886
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)n1
InChIInChI=1S/C20H24FN5O/c1-15-14-18(24(2)3)23-20(22-15)26-12-10-25(11-13-26)19(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,10-13H2,1-3H3/b9-8+
InChIKeyUIADIUAYACICDL-CMDGGOBGSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 122332886) is (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is Cc1cc(N(C)C)nc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)n1.
What is the InChIKey of (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is UIADIUAYACICDL-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-15-14-18(24(2)3)23-20(22-15)26-12-10-25(11-13-26)19(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,10-13H2,1-3H3/b9-8+.
What are the key properties of (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 369.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122332886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).