2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

C23H24ClFN4O2 — CID 118483092

IUPAC2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(Cl)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C23H24ClFN4O2/c1-28-22(30)20(14-3-6-17(31-2)7-4-14)21(15-5-8-18(24)19(25)13-15)27-23(28)29-11-9-16(26)10-12-29/h3-8,13,16H,9-12,26H2,1-2H3
InChIKeyKQEJWMZRXYWLPR-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.84
Rot. Bonds4

About 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 118483092) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID118483092
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILESCOc1ccc(-c2c(-c3ccc(Cl)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C23H24ClFN4O2/c1-28-22(30)20(14-3-6-17(31-2)7-4-14)21(15-5-8-18(24)19(25)13-15)27-23(28)29-11-9-16(26)10-12-29/h3-8,13,16H,9-12,26H2,1-2H3
InChIKeyKQEJWMZRXYWLPR-UHFFFAOYSA-N
XLogP3.84
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 118483092) is 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is COc1ccc(-c2c(-c3ccc(Cl)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is KQEJWMZRXYWLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-28-22(30)20(14-3-6-17(31-2)7-4-14)21(15-5-8-18(24)19(25)13-15)27-23(28)29-11-9-16(26)10-12-29/h3-8,13,16H,9-12,26H2,1-2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 442.92 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 118483092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).