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

C25H25FN4O2 — CID 123217544

IUPAC2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C25H25FN4O2/c1-27-21-11-8-18(15-20(21)26)23-22(16-6-9-19(32-3)10-7-16)25(31)30(2)24(29-23)17-5-4-13-28-14-12-17/h6-11,15,17,28H,4-5,12-14H2,2-3H3
InChIKeyLGCIBODHOJUYCG-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.67
Rot. Bonds4

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

2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 123217544) 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-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID123217544
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C25H25FN4O2/c1-27-21-11-8-18(15-20(21)26)23-22(16-6-9-19(32-3)10-7-16)25(31)30(2)24(29-23)17-5-4-13-28-14-12-17/h6-11,15,17,28H,4-5,12-14H2,2-3H3
InChIKeyLGCIBODHOJUYCG-UHFFFAOYSA-N
XLogP4.67
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.67
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-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 123217544) is 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(C3CCCNCC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is LGCIBODHOJUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-27-21-11-8-18(15-20(21)26)23-22(16-6-9-19(32-3)10-7-16)25(31)30(2)24(29-23)17-5-4-13-28-14-12-17/h6-11,15,17,28H,4-5,12-14H2,2-3H3.
What are the key properties of 2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-(azepan-4-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 432.50 g/mol, XLogP of 4.67, 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-(4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123217544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).