2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one

C17H19F2N3O — CID 136860350

IUPAC2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H19F2N3O/c1-11-7-16(23)21-17(20-11)13-3-2-6-22(10-13)9-12-4-5-14(18)15(19)8-12/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyNJWLUFYUYGWAMX-CYBMUJFWSA-N
MW319.36 g/mol
LogP2.74
Rot. Bonds3

About 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one

2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136860350) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136860350
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n1
InChIInChI=1S/C17H19F2N3O/c1-11-7-16(23)21-17(20-11)13-3-2-6-22(10-13)9-12-4-5-14(18)15(19)8-12/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyNJWLUFYUYGWAMX-CYBMUJFWSA-N
XLogP2.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one (CID 136860350) is 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@@H]2CCCN(Cc3ccc(F)c(F)c3)C2)n1.
What is the InChIKey of 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NJWLUFYUYGWAMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-11-7-16(23)21-17(20-11)13-3-2-6-22(10-13)9-12-4-5-14(18)15(19)8-12/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 319.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136860350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).