3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C23H24ClFN4O — CID 118164662

IUPAC3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Nc4cccc(F)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C23H24ClFN4O/c1-15-12-23(30)29(16(2)26-15)20-6-7-22(21(24)14-20)28-10-8-18(9-11-28)27-19-5-3-4-17(25)13-19/h3-7,12-14,18,27H,8-11H2,1-2H3
InChIKeyWDJXXAKJHNTIQC-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.72
Rot. Bonds4

About 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 118164662) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID118164662
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Nc4cccc(F)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C23H24ClFN4O/c1-15-12-23(30)29(16(2)26-15)20-6-7-22(21(24)14-20)28-10-8-18(9-11-28)27-19-5-3-4-17(25)13-19/h3-7,12-14,18,27H,8-11H2,1-2H3
InChIKeyWDJXXAKJHNTIQC-UHFFFAOYSA-N
XLogP4.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188374
6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
N-(3-fluorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43762199
3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 123483127
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
CID 137402511
1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
CID 118729694
1-(2-aminoethyl)-N-(3-fluorophenyl)piperidin-4-amine
CID 117027556
1-(4,6-dimethylpyrimidin-2-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 3224220

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 118164662) is 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(Nc4cccc(F)c4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is WDJXXAKJHNTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-15-12-23(30)29(16(2)26-15)20-6-7-22(21(24)14-20)28-10-8-18(9-11-28)27-19-5-3-4-17(25)13-19/h3-7,12-14,18,27H,8-11H2,1-2H3.
What are the key properties of 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 426.92 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 118164662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).