2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine

C18H22FN3O — CID 118739860

IUPAC2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc(C2CCN(CCCOc3ccccc3F)C2)n1
InChIInChI=1S/C18H22FN3O/c1-14-7-9-20-18(21-14)15-8-11-22(13-15)10-4-12-23-17-6-3-2-5-16(17)19/h2-3,5-7,9,15H,4,8,10-13H2,1H3
InChIKeyFIYGJPRVOWQJNA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.18
Rot. Bonds6

About 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine

2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine (PubChem CID 118739860) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine
PubChem CID118739860
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc(C2CCN(CCCOc3ccccc3F)C2)n1
InChIInChI=1S/C18H22FN3O/c1-14-7-9-20-18(21-14)15-8-11-22(13-15)10-4-12-23-17-6-3-2-5-16(17)19/h2-3,5-7,9,15H,4,8,10-13H2,1H3
InChIKeyFIYGJPRVOWQJNA-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The IUPAC name of 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine (CID 118739860) is 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine is Cc1ccnc(C2CCN(CCCOc3ccccc3F)C2)n1.
What is the InChIKey of 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The InChIKey is FIYGJPRVOWQJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-14-7-9-20-18(21-14)15-8-11-22(13-15)10-4-12-23-17-6-3-2-5-16(17)19/h2-3,5-7,9,15H,4,8,10-13H2,1H3.
What are the key properties of 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine?
2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine has a molecular weight of 315.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-fluorophenoxy)propyl]pyrrolidin-3-yl]-4-methylpyrimidine is sourced from PubChem (CID 118739860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).