(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one

C25H25FN4O2 — CID 93296760

IUPAC(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)/C=C/c3ccccc3)[C@@H](C)C2)ncn1
InChIInChI=1S/C25H25FN4O2/c1-18-14-21(26)9-10-22(18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-8-20-6-4-3-5-7-20/h3-11,14-15,17,19H,12-13,16H2,1-2H3/b11-8+/t19-/m0/s1
InChIKeyOJRWHYVEGODZTF-BLRBJFNZSA-N
MW432.50 g/mol
LogP4.47
Rot. Bonds5

About (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 93296760) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID93296760
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)/C=C/c3ccccc3)[C@@H](C)C2)ncn1
InChIInChI=1S/C25H25FN4O2/c1-18-14-21(26)9-10-22(18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-8-20-6-4-3-5-7-20/h3-11,14-15,17,19H,12-13,16H2,1-2H3/b11-8+/t19-/m0/s1
InChIKeyOJRWHYVEGODZTF-BLRBJFNZSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.47
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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Related Compounds

(E)-1-[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 83276006
(E)-1-[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42872739
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
4-[(3R)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-6-(4-fluoro-2-methylphenoxy)pyrimidine
CID 93297083
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83289350
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24716950
(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 98759684
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 91634862
(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296647
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one (CID 93296760) is (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)/C=C/c3ccccc3)[C@@H](C)C2)ncn1.
What is the InChIKey of (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is OJRWHYVEGODZTF-BLRBJFNZSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-18-14-21(26)9-10-22(18)32-24-15-23(27-17-28-24)29-12-13-30(19(2)16-29)25(31)11-8-20-6-4-3-5-7-20/h3-11,14-15,17,19H,12-13,16H2,1-2H3/b11-8+/t19-/m0/s1.
What are the key properties of (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 432.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 93296760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).