N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

C18H20FN5O — CID 166406058

IUPACN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyRSEPUXZDZWOSFL-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.74
Rot. Bonds5

About N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 166406058) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID166406058
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyRSEPUXZDZWOSFL-UHFFFAOYSA-N
XLogP1.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.74
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 N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 166406058) is N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is RSEPUXZDZWOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25).
What are the key properties of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166406058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).