2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one

C17H18FN3O2 — CID 137037907

IUPAC2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@]2(C)CCCN2C(=O)c2ccccc2F)n1
InChIInChI=1S/C17H18FN3O2/c1-11-10-14(22)20-16(19-11)17(2)8-5-9-21(17)15(23)12-6-3-4-7-13(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20,22)/t17-/m0/s1
InChIKeyFIXLVBLBASYJMQ-KRWDZBQOSA-N
MW315.35 g/mol
LogP2.37
Rot. Bonds2

About 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one

2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137037907) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137037907
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@]2(C)CCCN2C(=O)c2ccccc2F)n1
InChIInChI=1S/C17H18FN3O2/c1-11-10-14(22)20-16(19-11)17(2)8-5-9-21(17)15(23)12-6-3-4-7-13(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20,22)/t17-/m0/s1
InChIKeyFIXLVBLBASYJMQ-KRWDZBQOSA-N
XLogP2.37
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one (CID 137037907) is 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@]2(C)CCCN2C(=O)c2ccccc2F)n1.
What is the InChIKey of 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FIXLVBLBASYJMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-11-10-14(22)20-16(19-11)17(2)8-5-9-21(17)15(23)12-6-3-4-7-13(12)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20,22)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 315.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluorobenzoyl)-2-methylpyrrolidin-2-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137037907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).