1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one

C22H14F4N4OS — CID 2744384

IUPAC1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H14F4N4OS/c23-16-5-7-17(8-6-16)30-12-10-19(31)20(29-30)18-9-11-27-21(28-18)32-13-14-1-3-15(4-2-14)22(24,25)26/h1-12H,13H2
InChIKeyIMICECMKTHGHHO-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one

1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one (PubChem CID 2744384) has the molecular formula C22H14F4N4OS and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one
PubChem CID2744384
Molecular FormulaC22H14F4N4OS
Molecular Weight458.44 g/mol
Exact Mass458.08
IUPAC Name1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one
SMILESO=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H14F4N4OS/c23-16-5-7-17(8-6-16)30-12-10-19(31)20(29-30)18-9-11-27-21(28-18)32-13-14-1-3-15(4-2-14)22(24,25)26/h1-12H,13H2
InChIKeyIMICECMKTHGHHO-UHFFFAOYSA-N
XLogP5.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one (CID 2744384) is 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one is O=c1ccn(-c2ccc(F)cc2)nc1-c1ccnc(SCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one?
The InChIKey is IMICECMKTHGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4OS/c23-16-5-7-17(8-6-16)30-12-10-19(31)20(29-30)18-9-11-27-21(28-18)32-13-14-1-3-15(4-2-14)22(24,25)26/h1-12H,13H2.
What are the key properties of 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one?
1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one has a molecular weight of 458.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]pyridazin-4-one is sourced from PubChem (CID 2744384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).