2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one

C16H18FN3O — CID 136860401

IUPAC2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H]2CCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C16H18FN3O/c1-11-8-15(21)19-16(18-11)13-6-7-20(10-13)9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyXPDDWESROHOWLD-ZDUSSCGKSA-N
MW287.34 g/mol
LogP2.21
Rot. Bonds3

About 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one

2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136860401) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136860401
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H]2CCN(Cc3ccccc3F)C2)n1
InChIInChI=1S/C16H18FN3O/c1-11-8-15(21)19-16(18-11)13-6-7-20(10-13)9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyXPDDWESROHOWLD-ZDUSSCGKSA-N
XLogP2.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one (CID 136860401) is 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H]2CCN(Cc3ccccc3F)C2)n1.
What is the InChIKey of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XPDDWESROHOWLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-11-8-15(21)19-16(18-11)13-6-7-20(10-13)9-12-4-2-3-5-14(12)17/h2-5,8,13H,6-7,9-10H2,1H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 287.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 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-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).