N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

C18H16F3N5S — CID 18176616

IUPACN,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCSc1nccc(-c2cc(N(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5S/c1-26(2)15-10-13(14-7-8-22-17(23-14)27-3)16(25-24-15)11-5-4-6-12(9-11)18(19,20)21/h4-10H,1-3H3
InChIKeyLIAFRSMMVSSPLQ-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.41
Rot. Bonds4

About N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (PubChem CID 18176616) has the molecular formula C18H16F3N5S and a molecular weight of 391.42 g/mol. Its IUPAC name is N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
PubChem CID18176616
Molecular FormulaC18H16F3N5S
Molecular Weight391.42 g/mol
Exact Mass391.11
IUPAC NameN,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCSc1nccc(-c2cc(N(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H16F3N5S/c1-26(2)15-10-13(14-7-8-22-17(23-14)27-3)16(25-24-15)11-5-4-6-12(9-11)18(19,20)21/h4-10H,1-3H3
InChIKeyLIAFRSMMVSSPLQ-UHFFFAOYSA-N
XLogP4.41
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The IUPAC name of N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (CID 18176616) is N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.
What is the SMILES notation for N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The canonical SMILES for N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is CSc1nccc(-c2cc(N(C)C)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The InChIKey is LIAFRSMMVSSPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5S/c1-26(2)15-10-13(14-7-8-22-17(23-14)27-3)16(25-24-15)11-5-4-6-12(9-11)18(19,20)21/h4-10H,1-3H3.
What are the key properties of N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine has a molecular weight of 391.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 18176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).