6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one

C16H18F3N5O — CID 126934725

IUPAC6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one
SMILESCc1ccc(=O)n(C2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-10-2-7-15(25)24(23-10)12-5-3-11(4-6-12)22-14-8-13(16(17,18)19)20-9-21-14/h2,7-9,11-12H,3-6H2,1H3,(H,20,21,22)
InChIKeyXTDMGCYZPZOAPP-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.96
Rot. Bonds3

About 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one

6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one (PubChem CID 126934725) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one
PubChem CID126934725
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one
SMILESCc1ccc(=O)n(C2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C16H18F3N5O/c1-10-2-7-15(25)24(23-10)12-5-3-11(4-6-12)22-14-8-13(16(17,18)19)20-9-21-14/h2,7-9,11-12H,3-6H2,1H3,(H,20,21,22)
InChIKeyXTDMGCYZPZOAPP-UHFFFAOYSA-N
XLogP2.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one?
The IUPAC name of 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one (CID 126934725) is 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one?
The canonical SMILES for 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one is Cc1ccc(=O)n(C2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one?
The InChIKey is XTDMGCYZPZOAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c1-10-2-7-15(25)24(23-10)12-5-3-11(4-6-12)22-14-8-13(16(17,18)19)20-9-21-14/h2,7-9,11-12H,3-6H2,1H3,(H,20,21,22).
What are the key properties of 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one?
6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one has a molecular weight of 353.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 126934725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).