N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine

C23H18BrFN4 — CID 23000378

IUPACN-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCCc3ccc(Br)cc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C23H18BrFN4/c24-19-5-1-16(2-6-19)9-14-27-23-28-15-21(17-3-7-20(25)8-4-17)22(29-23)18-10-12-26-13-11-18/h1-8,10-13,15H,9,14H2,(H,27,28,29)
InChIKeyJYWHRJJQUMBVFB-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.76
Rot. Bonds6

About N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine

N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine (PubChem CID 23000378) has the molecular formula C23H18BrFN4 and a molecular weight of 449.33 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
PubChem CID23000378
Molecular FormulaC23H18BrFN4
Molecular Weight449.33 g/mol
Exact Mass448.07
IUPAC NameN-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine
SMILESFc1ccc(-c2cnc(NCCc3ccc(Br)cc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C23H18BrFN4/c24-19-5-1-16(2-6-19)9-14-27-23-28-15-21(17-3-7-20(25)8-4-17)22(29-23)18-10-12-26-13-11-18/h1-8,10-13,15H,9,14H2,(H,27,28,29)
InChIKeyJYWHRJJQUMBVFB-UHFFFAOYSA-N
XLogP5.76
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine (CID 23000378) is N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine is Fc1ccc(-c2cnc(NCCc3ccc(Br)cc3)nc2-c2ccncc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
The InChIKey is JYWHRJJQUMBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4/c24-19-5-1-16(2-6-19)9-14-27-23-28-15-21(17-3-7-20(25)8-4-17)22(29-23)18-10-12-26-13-11-18/h1-8,10-13,15H,9,14H2,(H,27,28,29).
What are the key properties of N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine?
N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine has a molecular weight of 449.33 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 23000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).