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

C24H24FN5O2 — CID 123478559

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-27-20-8-7-17(13-19(20)25)22-21(16-5-3-15(14-31)4-6-16)23(32)29(2)24(28-22)30-11-9-18(26)10-12-30/h3-8,13,18,31H,9-12,14,26H2,2H3
InChIKeyKJXVNKIGBJXRRV-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.22
Rot. Bonds4

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

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123478559) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123478559
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C24H24FN5O2/c1-27-20-8-7-17(13-19(20)25)22-21(16-5-3-15(14-31)4-6-16)23(32)29(2)24(28-22)30-11-9-18(26)10-12-30/h3-8,13,18,31H,9-12,14,26H2,2H3
InChIKeyKJXVNKIGBJXRRV-UHFFFAOYSA-N
XLogP3.22
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.22
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

US10023543, Example 39
CID 118483127
US9771329, Example 107
CID 118483146
US9771329, Example 99
CID 118483147
US9573930, Example 100
CID 118483226
US10023543, Example 99
CID 123431431
US10023543, Example 102
CID 123500874
US10023543, Example 89
CID 123593913
US10023543, Example 101
CID 123660221
US10023543, Example 104
CID 123688993
US10023543, Example 103
CID 123953557
US10023543, Example 107
CID 123991283
2-Fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490247

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123478559) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is KJXVNKIGBJXRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-27-20-8-7-17(13-19(20)25)22-21(16-5-3-15(14-31)4-6-16)23(32)29(2)24(28-22)30-11-9-18(26)10-12-30/h3-8,13,18,31H,9-12,14,26H2,2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 433.49 g/mol, XLogP of 3.22, 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-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123478559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).