(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide

C18H20FN5O — CID 122299224

IUPAC(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3F)cn2)CC1
InChIInChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+
InChIKeyGUZITFJMCGABEN-VOTSOKGWSA-N
MW341.39 g/mol
LogP2.02
Rot. Bonds4

About (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide (PubChem CID 122299224) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
PubChem CID122299224
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
SMILESCN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3F)cn2)CC1
InChIInChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+
InChIKeyGUZITFJMCGABEN-VOTSOKGWSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide (CID 122299224) is (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide is CN1CCN(c2ncc(NC(=O)/C=C/c3ccccc3F)cn2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
The InChIKey is GUZITFJMCGABEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)18-20-12-15(13-21-18)22-17(25)7-6-14-4-2-3-5-16(14)19/h2-7,12-13H,8-11H2,1H3,(H,22,25)/b7-6+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 122299224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).