2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine

C16H18FN3 — CID 124953007

IUPAC2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@H]2CCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C16H18FN3/c1-12-6-8-18-16(19-12)14-7-9-20(11-14)10-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-11H2,1H3/t14-/m0/s1
InChIKeyDSPGJPUIDLICDK-AWEZNQCLSA-N
MW271.34 g/mol
LogP2.91
Rot. Bonds3

About 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine

2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine (PubChem CID 124953007) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
PubChem CID124953007
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
SMILESCc1ccnc([C@H]2CCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C16H18FN3/c1-12-6-8-18-16(19-12)14-7-9-20(11-14)10-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-11H2,1H3/t14-/m0/s1
InChIKeyDSPGJPUIDLICDK-AWEZNQCLSA-N
XLogP2.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The IUPAC name of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine (CID 124953007) is 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The canonical SMILES for 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine is Cc1ccnc([C@H]2CCN(Cc3ccccc3F)C2)n1.
What is the InChIKey of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine?
The InChIKey is DSPGJPUIDLICDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN3/c1-12-6-8-18-16(19-12)14-7-9-20(11-14)10-13-4-2-3-5-15(13)17/h2-6,8,14H,7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine?
2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine has a molecular weight of 271.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine is sourced from PubChem (CID 124953007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).