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

C23H21F2N5O — CID 123500874

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cccc(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O/c1-27-19-7-6-15(13-18(19)25)21-20(14-4-3-5-16(24)12-14)22(31)29(2)23(28-21)30-10-8-17(26)9-11-30/h3-7,12-13,17H,8-11,26H2,2H3
InChIKeyRHFGKTZAMBYHPG-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.87
Rot. Bonds3

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

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one (PubChem CID 123500874) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one
PubChem CID123500874
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cccc(F)c2)cc1F
InChIInChI=1S/C23H21F2N5O/c1-27-19-7-6-15(13-18(19)25)21-20(14-4-3-5-16(24)12-14)22(31)29(2)23(28-21)30-10-8-17(26)9-11-30/h3-7,12-13,17H,8-11,26H2,2H3
InChIKeyRHFGKTZAMBYHPG-UHFFFAOYSA-N
XLogP3.87
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.87
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)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one (CID 123500874) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2cccc(F)c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one?
The InChIKey is RHFGKTZAMBYHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-27-19-7-6-15(13-18(19)25)21-20(14-4-3-5-16(24)12-14)22(31)29(2)23(28-21)30-10-8-17(26)9-11-30/h3-7,12-13,17H,8-11,26H2,2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one has a molecular weight of 421.45 g/mol, XLogP of 3.87, 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)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluorophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123500874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).