2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

C23H20F3N5O — CID 123688993

IUPAC2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C23H20F3N5O/c1-28-19-6-4-14(12-18(19)26)21-20(13-3-5-16(24)17(25)11-13)22(32)30(2)23(29-21)31-9-7-15(27)8-10-31/h3-6,11-12,15H,7-10,27H2,2H3
InChIKeyCGQBKTKWEIMLIR-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123688993) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123688993
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C23H20F3N5O/c1-28-19-6-4-14(12-18(19)26)21-20(13-3-5-16(24)17(25)11-13)22(32)30(2)23(29-21)31-9-7-15(27)8-10-31/h3-6,11-12,15H,7-10,27H2,2H3
InChIKeyCGQBKTKWEIMLIR-UHFFFAOYSA-N
XLogP4.01
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123688993) is 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is CGQBKTKWEIMLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-28-19-6-4-14(12-18(19)26)21-20(13-3-5-16(24)17(25)11-13)22(32)30(2)23(29-21)31-9-7-15(27)8-10-31/h3-6,11-12,15H,7-10,27H2,2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 439.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-5-(3,4-difluorophenyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123688993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).