6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one

C26H28FN5O2 — CID 123379093

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(NC)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-20-10-13-32(14-11-20)26-30-24(19-8-9-22(29-2)21(27)16-19)23(25(34)31(26)3)18-6-4-17(5-7-18)12-15-33/h4-9,16,20,28,33H,10-15H2,1,3H3
InChIKeyJHQMDPCFROIVCP-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.53
Rot. Bonds6

About 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one

6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one (PubChem CID 123379093) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
PubChem CID123379093
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(NC)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-20-10-13-32(14-11-20)26-30-24(19-8-9-22(29-2)21(27)16-19)23(25(34)31(26)3)18-6-4-17(5-7-18)12-15-33/h4-9,16,20,28,33H,10-15H2,1,3H3
InChIKeyJHQMDPCFROIVCP-UHFFFAOYSA-N
XLogP3.53
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.53
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

US9573930, Example 91
CID 118483136
US9771329, Example 99
CID 118483147
US9771329, Example 89
CID 118483165
US10023543, Example 59
CID 118483169
US9573930, Example 90
CID 118483216
US9573930, Example 100
CID 118483226
US10023543, Example 91
CID 123302140
US10023543, Example 99
CID 123431431
US10023543, Example 100
CID 123478559
US10023543, Example 102
CID 123500874
US10023543, Example 89
CID 123593913
US10023543, Example 101
CID 123660221

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one (CID 123379093) is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(NC)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The InChIKey is JHQMDPCFROIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-28-20-10-13-32(14-11-20)26-30-24(19-8-9-22(29-2)21(27)16-19)23(25(34)31(26)3)18-6-4-17(5-7-18)12-15-33/h4-9,16,20,28,33H,10-15H2,1,3H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 123379093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).