N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine

C23H24FN3O3 — CID 156634794

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine
SMILESCOc1cc(/C=C/c2nccc(NCCc3ccc(F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24FN3O3/c1-28-19-14-17(15-20(29-2)23(19)30-3)6-9-21-26-13-11-22(27-21)25-12-10-16-4-7-18(24)8-5-16/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,26,27)/b9-6+
InChIKeyIJEZHICLQRGXFN-RMKNXTFCSA-N
MW409.46 g/mol
LogP4.47
Rot. Bonds9

About N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine

N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine (PubChem CID 156634794) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine
PubChem CID156634794
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine
SMILESCOc1cc(/C=C/c2nccc(NCCc3ccc(F)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C23H24FN3O3/c1-28-19-14-17(15-20(29-2)23(19)30-3)6-9-21-26-13-11-22(27-21)25-12-10-16-4-7-18(24)8-5-16/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,26,27)/b9-6+
InChIKeyIJEZHICLQRGXFN-RMKNXTFCSA-N
XLogP4.47
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine (CID 156634794) is N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine is COc1cc(/C=C/c2nccc(NCCc3ccc(F)cc3)n2)cc(OC)c1OC.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine?
The InChIKey is IJEZHICLQRGXFN-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-28-19-14-17(15-20(29-2)23(19)30-3)6-9-21-26-13-11-22(27-21)25-12-10-16-4-7-18(24)8-5-16/h4-9,11,13-15H,10,12H2,1-3H3,(H,25,26,27)/b9-6+.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine?
N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine has a molecular weight of 409.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 156634794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).