6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one

C20H20F3N7O — CID 166605343

IUPAC6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
SMILESCc1nc(N2CCN(c3ccc(=O)n(Cc4ccncc4)n3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H20F3N7O/c1-14-25-16(20(21,22)23)12-18(26-14)29-10-8-28(9-11-29)17-2-3-19(31)30(27-17)13-15-4-6-24-7-5-15/h2-7,12H,8-11,13H2,1H3
InChIKeyCHWQCGGKOZDKHO-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.13
Rot. Bonds4

About 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one

6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one (PubChem CID 166605343) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
PubChem CID166605343
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
SMILESCc1nc(N2CCN(c3ccc(=O)n(Cc4ccncc4)n3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H20F3N7O/c1-14-25-16(20(21,22)23)12-18(26-14)29-10-8-28(9-11-29)17-2-3-19(31)30(27-17)13-15-4-6-24-7-5-15/h2-7,12H,8-11,13H2,1H3
InChIKeyCHWQCGGKOZDKHO-UHFFFAOYSA-N
XLogP2.13
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one?
The IUPAC name of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one (CID 166605343) is 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one?
The canonical SMILES for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one is Cc1nc(N2CCN(c3ccc(=O)n(Cc4ccncc4)n3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one?
The InChIKey is CHWQCGGKOZDKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-14-25-16(20(21,22)23)12-18(26-14)29-10-8-28(9-11-29)17-2-3-19(31)30(27-17)13-15-4-6-24-7-5-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one?
6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one has a molecular weight of 431.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 166605343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).