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

C25H25FN4O2 — CID 123199880

IUPAC2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C25H25FN4O2/c1-27-21-10-9-19(14-20(21)26)23-22(17-7-5-16(15-31)6-8-17)25(32)30(2)24(29-23)18-4-3-12-28-13-11-18/h5-10,14,18,28,31H,3-4,11-13,15H2,2H3
InChIKeyTYEUMPRGDRLDPT-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.15
Rot. Bonds4

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

2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123199880) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123199880
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F
InChIInChI=1S/C25H25FN4O2/c1-27-21-10-9-19(14-20(21)26)23-22(17-7-5-16(15-31)6-8-17)25(32)30(2)24(29-23)18-4-3-12-28-13-11-18/h5-10,14,18,28,31H,3-4,11-13,15H2,2H3
InChIKeyTYEUMPRGDRLDPT-UHFFFAOYSA-N
XLogP4.15
TPSA71.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10023543, Example 100
CID 123478559
4-[2-(4-Aminocyclohexyl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489760
4-[2-(4-Aminocyclohexen-1-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489762
4-[2-(Azepan-4-yl)-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118491612
4-[2-(Azepan-4-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118491621
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123181528
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-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
2-[4-(Dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123698119
2-(4-Aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123776820
2-(4-Aminocyclohexen-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123847379

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123199880) is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(CO)cc2)cc1F.
What is the InChIKey of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is TYEUMPRGDRLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-27-21-10-9-19(14-20(21)26)23-22(17-7-5-16(15-31)6-8-17)25(32)30(2)24(29-23)18-4-3-12-28-13-11-18/h5-10,14,18,28,31H,3-4,11-13,15H2,2H3.
What are the key properties of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 432.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123199880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).