2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one

C24H25FN6O — CID 123977477

IUPAC2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)cc2)cc1F
InChIInChI=1S/C24H25FN6O/c1-27-18-7-4-15(5-8-18)21-22(16-6-9-20(28-2)19(25)14-16)29-24(30(3)23(21)32)31-12-10-17(26)11-13-31/h4-9,14,17,27H,10-13,26H2,1,3H3
InChIKeyMNGAGWVKGZQYRN-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.77
Rot. Bonds4

About 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one

2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one (PubChem CID 123977477) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one
PubChem CID123977477
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)cc2)cc1F
InChIInChI=1S/C24H25FN6O/c1-27-18-7-4-15(5-8-18)21-22(16-6-9-20(28-2)19(25)14-16)29-24(30(3)23(21)32)31-12-10-17(26)11-13-31/h4-9,14,17,27H,10-13,26H2,1,3H3
InChIKeyMNGAGWVKGZQYRN-UHFFFAOYSA-N
XLogP3.77
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.77
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)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one (CID 123977477) is 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n(C)c(=O)c2-c2ccc(NC)cc2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one?
The InChIKey is MNGAGWVKGZQYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-27-18-7-4-15(5-8-18)21-22(16-6-9-20(28-2)19(25)14-16)29-24(30(3)23(21)32)31-12-10-17(26)11-13-31/h4-9,14,17,27H,10-13,26H2,1,3H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one has a molecular weight of 432.50 g/mol, XLogP of 3.77, 4 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)-3-methyl-5-[4-(methylamino)phenyl]pyrimidin-4-one is sourced from PubChem (CID 123977477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).