(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine

C20H24FN5 — CID 178156392

IUPAC(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine
SMILESC=C1N=C(c2ccc(F)cc2)C=C(N2CC3CC2CN3)N1/N=C\CCC
InChIInChI=1S/C20H24FN5/c1-3-4-9-23-26-14(2)24-19(15-5-7-16(21)8-6-15)11-20(26)25-13-17-10-18(25)12-22-17/h5-9,11,17-18,22H,2-4,10,12-13H2,1H3/b23-9-
InChIKeyPQGYZKKAFUPUNQ-AQHIEDMUSA-N
MW353.45 g/mol
LogP3.08
Rot. Bonds5

About (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine

(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine (PubChem CID 178156392) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine.

Molecular Properties

Compound Name(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine
PubChem CID178156392
Molecular FormulaC20H24FN5
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC Name(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine
SMILESC=C1N=C(c2ccc(F)cc2)C=C(N2CC3CC2CN3)N1/N=C\CCC
InChIInChI=1S/C20H24FN5/c1-3-4-9-23-26-14(2)24-19(15-5-7-16(21)8-6-15)11-20(26)25-13-17-10-18(25)12-22-17/h5-9,11,17-18,22H,2-4,10,12-13H2,1H3/b23-9-
InChIKeyPQGYZKKAFUPUNQ-AQHIEDMUSA-N
XLogP3.08
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine?
The IUPAC name of (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine (CID 178156392) is (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine.
What is the SMILES notation for (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine?
The canonical SMILES for (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine is C=C1N=C(c2ccc(F)cc2)C=C(N2CC3CC2CN3)N1/N=C\CCC.
What is the InChIKey of (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine?
The InChIKey is PQGYZKKAFUPUNQ-AQHIEDMUSA-N. The full InChI is InChI=1S/C20H24FN5/c1-3-4-9-23-26-14(2)24-19(15-5-7-16(21)8-6-15)11-20(26)25-13-17-10-18(25)12-22-17/h5-9,11,17-18,22H,2-4,10,12-13H2,1H3/b23-9-.
What are the key properties of (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine?
(Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine has a molecular weight of 353.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-(4-fluorophenyl)-2-methylidenepyrimidin-1-yl]butan-1-imine is sourced from PubChem (CID 178156392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).