6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

C98H76F12N18S3 — CID 158637112

IUPAC6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(C)nnc2-c2cccc(C(F)(F)F)c2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5.2C22H15F3N4S.C17H13F3N4S.C8H11N/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;2*1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25;1-10-8-13(14-6-7-21-16(22-14)25-2)15(24-23-10)11-4-3-5-12(9-11)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-19H,1H3,(H,33,34,35);2*2-13H,1H3;3-9H,1-2H3;2-7H,9H2,1H3/t19-;;;;7-/m0...0/s1
InChIKeyHZXGVMWGUYUYGY-KEHOFRAESA-N
MW1829.99 g/mol
LogP25.83
Rot. Bonds18

About 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 158637112) has the molecular formula C98H76F12N18S3 and a molecular weight of 1829.99 g/mol. Its IUPAC name is 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID158637112
Molecular FormulaC98H76F12N18S3
Molecular Weight1829.99 g/mol
Exact Mass1828.55
IUPAC Name6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(C)nnc2-c2cccc(C(F)(F)F)c2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C29H22F3N5.2C22H15F3N4S.C17H13F3N4S.C8H11N/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;2*1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25;1-10-8-13(14-6-7-21-16(22-14)25-2)15(24-23-10)11-4-3-5-12(9-11)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-19H,1H3,(H,33,34,35);2*2-13H,1H3;3-9H,1-2H3;2-7H,9H2,1H3/t19-;;;;7-/m0...0/s1
InChIKeyHZXGVMWGUYUYGY-KEHOFRAESA-N
XLogP25.83
TPSA244.29 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001829.99
LogP ≤ 525.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 45262774
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(4-piperidinyl)pyridazine
CID 9957797
N-[(1S)-1-phenylethyl]-4-[6-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10278863
4-[6-(4-methylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10279557
N-[1-(4-fluorophenyl)ethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 44402311
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine;dihydrochloride
CID 45262753
N-[(1S)-1-phenylethyl]-5-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 176424660
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 9892825
3-[2-[[(S)-alpha-Methylbenzyl]amino]-4-pyrimidinyl]-4-[3-(trifluoromethyl)phenyl]-6-(4-piperidinyl)pyridazine
CID 9935900
N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10117641
(s)-5-[2-(1-Phenylethylamino)pyrimidin-4-yl]-3-(phenylsulfanyl)-6-(3-trifluoromethylphenyl)pyridazine
CID 10186704
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10301579

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 158637112) is 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is CSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1.CSc1nccc(-c2cc(C)nnc2-c2cccc(C(F)(F)F)c2)n1.C[C@H](N)c1ccccc1.C[C@H](Nc1nccc(-c2cc(-c3ccccc3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is HZXGVMWGUYUYGY-KEHOFRAESA-N. The full InChI is InChI=1S/C29H22F3N5.2C22H15F3N4S.C17H13F3N4S.C8H11N/c1-19(20-9-4-2-5-10-20)34-28-33-16-15-25(35-28)24-18-26(21-11-6-3-7-12-21)36-37-27(24)22-13-8-14-23(17-22)29(30,31)32;2*1-30-21-26-11-10-18(27-21)17-13-19(14-6-3-2-4-7-14)28-29-20(17)15-8-5-9-16(12-15)22(23,24)25;1-10-8-13(14-6-7-21-16(22-14)25-2)15(24-23-10)11-4-3-5-12(9-11)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-19H,1H3,(H,33,34,35);2*2-13H,1H3;3-9H,1-2H3;2-7H,9H2,1H3/t19-;;;;7-/m0...0/s1.
What are the key properties of 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 1829.99 g/mol, XLogP of 25.83, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine;bis(4-(2-methylsulfanylpyrimidin-4-yl)-6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazine);(1S)-1-phenylethanamine;N-[(1S)-1-phenylethyl]-4-[6-phenyl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158637112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).