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

C18H16F3N5O2S — CID 18176627

IUPACN,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCN(C)c1cc(-c2ccnc(S(C)(=O)=O)n2)c(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H16F3N5O2S/c1-26(2)15-10-13(14-7-8-22-17(23-14)29(3,27)28)16(25-24-15)11-5-4-6-12(9-11)18(19,20)21/h4-10H,1-3H3
InChIKeyGEHTUQYQIPRFAT-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.09
Rot. Bonds4

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

N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (PubChem CID 18176627) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
PubChem CID18176627
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC NameN,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
SMILESCN(C)c1cc(-c2ccnc(S(C)(=O)=O)n2)c(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C18H16F3N5O2S/c1-26(2)15-10-13(14-7-8-22-17(23-14)29(3,27)28)16(25-24-15)11-5-4-6-12(9-11)18(19,20)21/h4-10H,1-3H3
InChIKeyGEHTUQYQIPRFAT-UHFFFAOYSA-N
XLogP3.09
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Minozac free base
CID 11515480
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(dimethylamino)pyridazine
CID 44374706
N,N,N'-trimethyl-N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine
CID 10164994
N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10278863
2-(Methylsulfanyl)-5-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine
CID 1478118
N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972685
[2-Methanesulfonyl-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-(4-trifluoromethyl-phenyl)-amine
CID 58972737
2-methylsulfonyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972560
5-(4-Fluorophenyl)-6-[2-(4-methylpiperazino)ethyl]-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1487741
4-Methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine
CID 71456809
6-(4-Fluorophenyl)-4-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 71460488
6-(3-Fluorophenyl)-4-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine
CID 71462198

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The IUPAC name of N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine (CID 18176627) is N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine.
What is the SMILES notation for N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The canonical SMILES for N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is CN(C)c1cc(-c2ccnc(S(C)(=O)=O)n2)c(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
The InChIKey is GEHTUQYQIPRFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c1-26(2)15-10-13(14-7-8-22-17(23-14)29(3,27)28)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-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine?
N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine has a molecular weight of 423.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(2-methylsulfonylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 18176627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).