N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine

C25H25ClFN5O — CID 156645445

IUPACN-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine
SMILESC=C(/N=C/c1c(CF)nc(OC)nc1N1CC2CCC(C1)N2)c1cccc2cccc(Cl)c12
InChIInChI=1S/C25H25ClFN5O/c1-15(19-7-3-5-16-6-4-8-21(26)23(16)19)28-12-20-22(11-27)30-25(33-2)31-24(20)32-13-17-9-10-18(14-32)29-17/h3-8,12,17-18,29H,1,9-11,13-14H2,2H3/b28-12+
InChIKeyDGBNMRGSJVMNSV-KVSWJAHQSA-N
MW465.96 g/mol
LogP4.79
Rot. Bonds6

About N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine

N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine (PubChem CID 156645445) has the molecular formula C25H25ClFN5O and a molecular weight of 465.96 g/mol. Its IUPAC name is N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine.

Molecular Properties

Compound NameN-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine
PubChem CID156645445
Molecular FormulaC25H25ClFN5O
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC NameN-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine
SMILESC=C(/N=C/c1c(CF)nc(OC)nc1N1CC2CCC(C1)N2)c1cccc2cccc(Cl)c12
InChIInChI=1S/C25H25ClFN5O/c1-15(19-7-3-5-16-6-4-8-21(26)23(16)19)28-12-20-22(11-27)30-25(33-2)31-24(20)32-13-17-9-10-18(14-32)29-17/h3-8,12,17-18,29H,1,9-11,13-14H2,2H3/b28-12+
InChIKeyDGBNMRGSJVMNSV-KVSWJAHQSA-N
XLogP4.79
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine with MolForge

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Related Compounds

US11453683, Example 114
CID 156124691
US11453683, Example 177
CID 156124701
US11453683, Example 176
CID 156124709
US11453683, Example 356
CID 156124736
US11453683, Example 35
CID 156124802
US11453683, Example 141
CID 156124837
US11453683, Example 127
CID 156124887
US11453683, Example 128
CID 156124888
US11453683, Example 125
CID 156124902
US11453683, Example 357
CID 156124909
US11453683, Example 398
CID 156124967
US11453683, Example 374
CID 156125112

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine?
The IUPAC name of N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine (CID 156645445) is N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine.
What is the SMILES notation for N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine?
The canonical SMILES for N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine is C=C(/N=C/c1c(CF)nc(OC)nc1N1CC2CCC(C1)N2)c1cccc2cccc(Cl)c12.
What is the InChIKey of N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine?
The InChIKey is DGBNMRGSJVMNSV-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H25ClFN5O/c1-15(19-7-3-5-16-6-4-8-21(26)23(16)19)28-12-20-22(11-27)30-25(33-2)31-24(20)32-13-17-9-10-18(14-32)29-17/h3-8,12,17-18,29H,1,9-11,13-14H2,2H3/b28-12+.
What are the key properties of N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine?
N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine has a molecular weight of 465.96 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloronaphthalen-1-yl)ethenyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(fluoromethyl)-2-methoxypyrimidin-5-yl]methanimine is sourced from PubChem (CID 156645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).