5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

C23H23FN6O — CID 123593913

IUPAC5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(N)cc2)cc1F
InChIInChI=1S/C23H23FN6O/c1-27-19-8-5-15(13-18(19)24)21-20(14-3-6-16(25)7-4-14)22(31)29(2)23(28-21)30-11-9-17(26)10-12-30/h3-8,13,17H,9-12,25-26H2,2H3
InChIKeyPIOGQAZEBBEBFC-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.31
Rot. Bonds3

About 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one

5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123593913) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123593913
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(N)cc2)cc1F
InChIInChI=1S/C23H23FN6O/c1-27-19-8-5-15(13-18(19)24)21-20(14-3-6-16(25)7-4-14)22(31)29(2)23(28-21)30-11-9-17(26)10-12-30/h3-8,13,17H,9-12,25-26H2,2H3
InChIKeyPIOGQAZEBBEBFC-UHFFFAOYSA-N
XLogP3.31
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123593913) is 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(N)cc2)cc1F.
What is the InChIKey of 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is PIOGQAZEBBEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-27-19-8-5-15(13-18(19)24)21-20(14-3-6-16(25)7-4-14)22(31)29(2)23(28-21)30-11-9-17(26)10-12-30/h3-8,13,17H,9-12,25-26H2,2H3.
What are the key properties of 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 418.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).