6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C27H26ClN5O2 — CID 46836333

IUPAC6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccc(Cl)c2)nn1Cc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1
InChIInChI=1S/C27H26ClN5O2/c28-23-6-2-4-21(14-23)25-7-8-26(34)33(32-25)17-20-3-1-5-22(13-20)27-30-15-24(16-31-27)35-18-19-9-11-29-12-10-19/h1-8,13-16,19,29H,9-12,17-18H2
InChIKeyHWTILFFUIWYNBU-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.45
Rot. Bonds7

About 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 46836333) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID46836333
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccc(Cl)c2)nn1Cc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1
InChIInChI=1S/C27H26ClN5O2/c28-23-6-2-4-21(14-23)25-7-8-26(34)33(32-25)17-20-3-1-5-22(13-20)27-30-15-24(16-31-27)35-18-19-9-11-29-12-10-19/h1-8,13-16,19,29H,9-12,17-18H2
InChIKeyHWTILFFUIWYNBU-UHFFFAOYSA-N
XLogP4.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 46836333) is 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is O=c1ccc(-c2cccc(Cl)c2)nn1Cc1cccc(-c2ncc(OCC3CCNCC3)cn2)c1.
What is the InChIKey of 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is HWTILFFUIWYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-23-6-2-4-21(14-23)25-7-8-26(34)33(32-25)17-20-3-1-5-22(13-20)27-30-15-24(16-31-27)35-18-19-9-11-29-12-10-19/h1-8,13-16,19,29H,9-12,17-18H2.
What are the key properties of 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 487.99 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 46836333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).