2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one

C25H26FN5O2 — CID 123431431

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C25H26FN5O2/c1-28-21-8-7-18(15-20(21)26)23-22(17-5-3-16(4-6-17)11-14-32)24(33)30(2)25(29-23)31-12-9-19(27)10-13-31/h3-8,15,19,32H,9-14,27H2,2H3
InChIKeyDKGYNIAAPZYJGZ-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one (PubChem CID 123431431) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one
PubChem CID123431431
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F
InChIInChI=1S/C25H26FN5O2/c1-28-21-8-7-18(15-20(21)26)23-22(17-5-3-16(4-6-17)11-14-32)24(33)30(2)25(29-23)31-12-9-19(27)10-13-31/h3-8,15,19,32H,9-14,27H2,2H3
InChIKeyDKGYNIAAPZYJGZ-UHFFFAOYSA-N
XLogP3.27
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one (CID 123431431) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(CCO)cc2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one?
The InChIKey is DKGYNIAAPZYJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-28-21-8-7-18(15-20(21)26)23-22(17-5-3-16(4-6-17)11-14-32)24(33)30(2)25(29-23)31-12-9-19(27)10-13-31/h3-8,15,19,32H,9-14,27H2,2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one has a molecular weight of 447.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethyl)phenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123431431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).