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

C26H28FN5O2 — CID 123698119

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-22-10-9-19(15-21(22)27)24-23(18-7-5-17(16-33)6-8-18)25(34)31(4)26(29-24)32-13-11-20(12-14-32)30(2)3/h5-10,15,20,33H,11-14,16H2,2-4H3
InChIKeyCAVGDBPUZJNQMJ-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.83
Rot. Bonds5

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

2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123698119) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123698119
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-22-10-9-19(15-21(22)27)24-23(18-7-5-17(16-33)6-8-18)25(34)31(4)26(29-24)32-13-11-20(12-14-32)30(2)3/h5-10,15,20,33H,11-14,16H2,2-4H3
InChIKeyCAVGDBPUZJNQMJ-UHFFFAOYSA-N
XLogP3.83
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9771329, Example 99
CID 118483147
US9573930, Example 100
CID 118483226
US10023543, Example 99
CID 123431431
US10023543, Example 100
CID 123478559
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
4-[2-[4-(Dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490260
4-[2-[4-(Dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490314
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123199880
6-(3-Fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
CID 123267045
6-(3-Fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
CID 123379093
2-(4-Aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123776820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123698119) is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is CAVGDBPUZJNQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-28-22-10-9-19(15-21(22)27)24-23(18-7-5-17(16-33)6-8-18)25(34)31(4)26(29-24)32-13-11-20(12-14-32)30(2)3/h5-10,15,20,33H,11-14,16H2,2-4H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123698119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).