N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

C29H22F3N5S — CID 18176624

IUPACN-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5S/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35)
InChIKeyLIXSSUPNFFSKSN-UHFFFAOYSA-N
MW529.59 g/mol
LogP7.94
Rot. Bonds7

About N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 18176624) has the molecular formula C29H22F3N5S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID18176624
Molecular FormulaC29H22F3N5S
Molecular Weight529.59 g/mol
Exact Mass529.15
IUPAC NameN-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5S/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35)
InChIKeyLIXSSUPNFFSKSN-UHFFFAOYSA-N
XLogP7.94
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 18176624) is N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is CC(Nc1nccc(-c2cc(Sc3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is LIXSSUPNFFSKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5S/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(38-23-13-6-3-7-14-23)36-37-27(24)21-11-8-12-22(17-21)29(30,31)32/h2-19H,1H3,(H,33,34,35).
What are the key properties of N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 529.59 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-[6-phenylsulfanyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 18176624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).