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

C17H20FN3O — CID 124958305

IUPAC2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@@H]2CCN(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C17H20FN3O/c1-13-6-8-19-17(20-13)14-7-9-21(12-14)10-11-22-16-4-2-15(18)3-5-16/h2-6,8,14H,7,9-12H2,1H3/t14-/m1/s1
InChIKeyGFEQCIXGMHBSQQ-CQSZACIVSA-N
MW301.37 g/mol
LogP2.79
Rot. Bonds5

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

2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine (PubChem CID 124958305) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine
PubChem CID124958305
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@@H]2CCN(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C17H20FN3O/c1-13-6-8-19-17(20-13)14-7-9-21(12-14)10-11-22-16-4-2-15(18)3-5-16/h2-6,8,14H,7,9-12H2,1H3/t14-/m1/s1
InChIKeyGFEQCIXGMHBSQQ-CQSZACIVSA-N
XLogP2.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The IUPAC name of 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine (CID 124958305) is 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine is Cc1ccnc([C@@H]2CCN(CCOc3ccc(F)cc3)C2)n1.
What is the InChIKey of 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The InChIKey is GFEQCIXGMHBSQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-13-6-8-19-17(20-13)14-7-9-21(12-14)10-11-22-16-4-2-15(18)3-5-16/h2-6,8,14H,7,9-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine?
2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine has a molecular weight of 301.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-4-methylpyrimidine is sourced from PubChem (CID 124958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).