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

C25H26FN5O2 — CID 123267045

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)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(CO)cc2)cc1F
InChIInChI=1S/C25H26FN5O2/c1-27-19-10-12-31(13-11-19)25-29-23(18-8-9-21(28-2)20(26)14-18)22(24(33)30(25)3)17-6-4-16(15-32)5-7-17/h4-9,14,19,27,32H,10-13,15H2,1,3H3
InChIKeyNYZNDNBTMRFJQG-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.48
Rot. Bonds5

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

6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one (PubChem CID 123267045) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one
PubChem CID123267045
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)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(CO)cc2)cc1F
InChIInChI=1S/C25H26FN5O2/c1-27-19-10-12-31(13-11-19)25-29-23(18-8-9-21(28-2)20(26)14-18)22(24(33)30(25)3)17-6-4-16(15-32)5-7-17/h4-9,14,19,27,32H,10-13,15H2,1,3H3
InChIKeyNYZNDNBTMRFJQG-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.48
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 100
CID 123478559
US10023543, Example 89
CID 123593913
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
2-Fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490333
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123199880

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one (CID 123267045) is 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)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-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)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(CO)cc2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
The InChIKey is NYZNDNBTMRFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-27-19-10-12-31(13-11-19)25-29-23(18-8-9-21(28-2)20(26)14-18)22(24(33)30(25)3)17-6-4-16(15-32)5-7-17/h4-9,14,19,27,32H,10-13,15H2,1,3H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one has a molecular weight of 447.51 g/mol, XLogP of 3.48, 5 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-(hydroxymethyl)phenyl]-3-methyl-2-[4-(methylamino)piperidin-1-yl]pyrimidin-4-one is sourced from PubChem (CID 123267045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).