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

C24H25FN6O2 — CID 123453714

IUPAC2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3
InChIKeyZRIBQAJLSHUYAD-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.53
Rot. Bonds5

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

2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123453714) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123453714
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3
InChIKeyZRIBQAJLSHUYAD-UHFFFAOYSA-N
XLogP3.53
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123453714) is 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(OCC)nc2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is ZRIBQAJLSHUYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-4-33-20-8-6-16(14-28-20)21-22(15-5-7-19(27-2)18(25)13-15)29-24(30(3)23(21)32)31-11-9-17(26)10-12-31/h5-8,13-14,17H,4,9-12,26H2,1,3H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 448.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-6-(3-fluoro-4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).