2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one

C24H24F2N6O — CID 123302140

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)c(F)c2)cc1F
InChIInChI=1S/C24H24F2N6O/c1-28-19-6-4-14(12-17(19)25)21-22(15-5-7-20(29-2)18(26)13-15)30-24(31(3)23(21)33)32-10-8-16(27)9-11-32/h4-7,12-13,16,28H,8-11,27H2,1,3H3
InChIKeyHNGAVMYNAAXWDK-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.91
Rot. Bonds4

About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123302140) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one
PubChem CID123302140
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)c(F)c2)cc1F
InChIInChI=1S/C24H24F2N6O/c1-28-19-6-4-14(12-17(19)25)21-22(15-5-7-20(29-2)18(26)13-15)30-24(31(3)23(21)33)32-10-8-16(27)9-11-32/h4-7,12-13,16,28H,8-11,27H2,1,3H3
InChIKeyHNGAVMYNAAXWDK-UHFFFAOYSA-N
XLogP3.91
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobenzyl)-2-(2-(dimethylamino)-3-phenyl-3,4-dihydroquinazolin-4-yl)acetamide
CID 44567628
4-(4-Fluoro-benzoylamino)-piperidine-1-carboxylic acid (4-fluoro-phenyl)-amide
CID 24793495
(6S)-6-(4-fluorophenyl)-3-methyl-N-[2-methyl-5-(2-oxo-1-pyridinyl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 70794829
2-Anilino-6-(4-fluorophenyl)-3,8-dihydropyrido[2,3-d]pyrimidine-4,7-dione
CID 137010091
N-(4-aminobenzyl)-2-(3-phenyl-2-(piperidin-1-yl)-3,4-dihydroquinazolin-4-yl)acetamide
CID 44342044
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 44139350
5-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135400037
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
CID 137175146
4-(3-Fluoro-benzoylamino)-piperidine-1-carboxylic acid (4-fluoro-phenyl)-amide
CID 24792567
US9573930, Example 102
CID 118483104
US9573930, Example 101
CID 118483124

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one (CID 123302140) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)c(F)c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is HNGAVMYNAAXWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-28-19-6-4-14(12-17(19)25)21-22(15-5-7-20(29-2)18(26)13-15)30-24(31(3)23(21)33)32-10-8-16(27)9-11-32/h4-7,12-13,16,28H,8-11,27H2,1,3H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 450.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[3-fluoro-4-(methylamino)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123302140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).