[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone

C23H23ClN4O — CID 3043886

IUPAC[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN4O/c1-16-15-21(27-22(25-16)17-5-9-19(24)10-6-17)26-20-11-7-18(8-12-20)23(29)28-13-3-2-4-14-28/h5-12,15H,2-4,13-14H2,1H3,(H,25,26,27)
InChIKeyIDBQMYCVFRXJHI-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.48
Rot. Bonds4

About [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 3043886) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID3043886
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESCc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H23ClN4O/c1-16-15-21(27-22(25-16)17-5-9-19(24)10-6-17)26-20-11-7-18(8-12-20)23(29)28-13-3-2-4-14-28/h5-12,15H,2-4,13-14H2,1H3,(H,25,26,27)
InChIKeyIDBQMYCVFRXJHI-UHFFFAOYSA-N
XLogP5.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 3043886) is [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone is Cc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is IDBQMYCVFRXJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-15-21(27-22(25-16)17-5-9-19(24)10-6-17)26-20-11-7-18(8-12-20)23(29)28-13-3-2-4-14-28/h5-12,15H,2-4,13-14H2,1H3,(H,25,26,27).
What are the key properties of [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 406.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 3043886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).