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

C26H27FN4O2 — CID 123181528

IUPAC2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-28-22-11-10-20(15-21(22)27)24-23(18-8-6-17(7-9-18)16-33-3)26(32)31(2)25(30-24)19-5-4-13-29-14-12-19/h6-11,15,19,29H,4-5,12-14,16H2,2-3H3
InChIKeyWPQUHSLDGKECRB-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.81
Rot. Bonds5

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

2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123181528) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123181528
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F
InChIInChI=1S/C26H27FN4O2/c1-28-22-11-10-20(15-21(22)27)24-23(18-8-6-17(7-9-18)16-33-3)26(32)31(2)25(30-24)19-5-4-13-29-14-12-19/h6-11,15,19,29H,4-5,12-14,16H2,2-3H3
InChIKeyWPQUHSLDGKECRB-UHFFFAOYSA-N
XLogP4.81
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
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 107
CID 123991283
4-[2-(4-Aminocyclohexyl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489768
4-[2-(4-Aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489769
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-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123199880
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 123217544
6-(3-Fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methyl-2-(1-methylazepan-4-yl)pyrimidin-4-one
CID 123432386
2-(4-Aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
2-(Azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 123734477
2-(4-Aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(hydroxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123776820
2-(3-Aminopropyl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 123812091

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one (CID 123181528) is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(COC)cc2)cc1F.
What is the InChIKey of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is WPQUHSLDGKECRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-28-22-11-10-20(15-21(22)27)24-23(18-8-6-17(7-9-18)16-33-3)26(32)31(2)25(30-24)19-5-4-13-29-14-12-19/h6-11,15,19,29H,4-5,12-14,16H2,2-3H3.
What are the key properties of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one?
2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 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-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123181528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).