(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine

C21H28FN3 — CID 126516332

IUPAC(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine
SMILESC=c1ncnc(N2CCCC[C@@H]2C)/c1=C/C=C(C)/C(=C/C=C\C)CF
InChIInChI=1S/C21H28FN3/c1-5-6-10-19(14-22)16(2)11-12-20-18(4)23-15-24-21(20)25-13-8-7-9-17(25)3/h5-6,10-12,15,17H,4,7-9,13-14H2,1-3H3/b6-5-,16-11+,19-10+,20-12+/t17-/m0/s1
InChIKeyWMRKSRRHMIQVSF-GWSUMSHFSA-N
MW341.47 g/mol
LogP3.46
Rot. Bonds5

About (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine

(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine (PubChem CID 126516332) has the molecular formula C21H28FN3 and a molecular weight of 341.47 g/mol. Its IUPAC name is (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine
PubChem CID126516332
Molecular FormulaC21H28FN3
Molecular Weight341.47 g/mol
Exact Mass341.23
IUPAC Name(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine
SMILESC=c1ncnc(N2CCCC[C@@H]2C)/c1=C/C=C(C)/C(=C/C=C\C)CF
InChIInChI=1S/C21H28FN3/c1-5-6-10-19(14-22)16(2)11-12-20-18(4)23-15-24-21(20)25-13-8-7-9-17(25)3/h5-6,10-12,15,17H,4,7-9,13-14H2,1-3H3/b6-5-,16-11+,19-10+,20-12+/t17-/m0/s1
InChIKeyWMRKSRRHMIQVSF-GWSUMSHFSA-N
XLogP3.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine?
The IUPAC name of (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine (CID 126516332) is (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine.
What is the SMILES notation for (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine?
The canonical SMILES for (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine is C=c1ncnc(N2CCCC[C@@H]2C)/c1=C/C=C(C)/C(=C/C=C\C)CF.
What is the InChIKey of (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine?
The InChIKey is WMRKSRRHMIQVSF-GWSUMSHFSA-N. The full InChI is InChI=1S/C21H28FN3/c1-5-6-10-19(14-22)16(2)11-12-20-18(4)23-15-24-21(20)25-13-8-7-9-17(25)3/h5-6,10-12,15,17H,4,7-9,13-14H2,1-3H3/b6-5-,16-11+,19-10+,20-12+/t17-/m0/s1.
What are the key properties of (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine?
(5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine has a molecular weight of 341.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E,4Z,6Z)-4-(fluoromethyl)-3-methylocta-2,4,6-trienylidene]-4-methylidene-6-[(2S)-2-methylpiperidin-1-yl]pyrimidine is sourced from PubChem (CID 126516332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).