2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one

C25H24F2N4O2 — CID 123734477

IUPAC2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-28-20-8-6-17(14-18(20)26)23-22(16-7-9-21(33-3)19(27)13-16)25(32)31(2)24(30-23)15-5-4-11-29-12-10-15/h6-9,13-15,29H,4-5,10-12H2,2-3H3
InChIKeySNVQHDFAEMXHET-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.81
Rot. Bonds4

About 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one

2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 123734477) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID123734477
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-28-20-8-6-17(14-18(20)26)23-22(16-7-9-21(33-3)19(27)13-16)25(32)31(2)24(30-23)15-5-4-11-29-12-10-15/h6-9,13-15,29H,4-5,10-12H2,2-3H3
InChIKeySNVQHDFAEMXHET-UHFFFAOYSA-N
XLogP4.81
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
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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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 123734477) is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is SNVQHDFAEMXHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-28-20-8-6-17(14-18(20)26)23-22(16-7-9-21(33-3)19(27)13-16)25(32)31(2)24(30-23)15-5-4-11-29-12-10-15/h6-9,13-15,29H,4-5,10-12H2,2-3H3.
What are the key properties of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 450.49 g/mol, XLogP of 4.81, 4 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-(3-fluoro-4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123734477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).