N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine

C25H29FN4 — CID 58603492

IUPACN-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
SMILESFc1cccc(CCNc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)c1
InChIInChI=1S/C25H29FN4/c26-23-6-2-4-21(18-23)11-15-28-25-29-16-12-24(30-25)22-5-1-3-20(17-22)8-7-19-9-13-27-14-10-19/h1-6,12,16-19,27H,7-11,13-15H2,(H,28,29,30)
InChIKeyZWBXIMIMPNBKMM-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.87
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine

N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine (PubChem CID 58603492) has the molecular formula C25H29FN4 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
PubChem CID58603492
Molecular FormulaC25H29FN4
Molecular Weight404.53 g/mol
Exact Mass404.24
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
SMILESFc1cccc(CCNc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)c1
InChIInChI=1S/C25H29FN4/c26-23-6-2-4-21(18-23)11-15-28-25-29-16-12-24(30-25)22-5-1-3-20(17-22)8-7-19-9-13-27-14-10-19/h1-6,12,16-19,27H,7-11,13-15H2,(H,28,29,30)
InChIKeyZWBXIMIMPNBKMM-UHFFFAOYSA-N
XLogP4.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine (CID 58603492) is N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine is Fc1cccc(CCNc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine?
The InChIKey is ZWBXIMIMPNBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4/c26-23-6-2-4-21(18-23)11-15-28-25-29-16-12-24(30-25)22-5-1-3-20(17-22)8-7-19-9-13-27-14-10-19/h1-6,12,16-19,27H,7-11,13-15H2,(H,28,29,30).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine?
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine has a molecular weight of 404.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58603492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).