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

C23H17ClF3N5 — CID 12070269

IUPAC4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(Cl)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C23H17ClF3N5/c1-14(15-6-3-2-4-7-15)29-22-28-11-10-19(30-22)18-13-20(24)31-32-21(18)16-8-5-9-17(12-16)23(25,26)27/h2-14H,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyQSKWVVORXJYETL-AWEZNQCLSA-N
MW455.87 g/mol
LogP6.45
Rot. Bonds5

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

4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 12070269) has the molecular formula C23H17ClF3N5 and a molecular weight of 455.87 g/mol. Its IUPAC name is 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID12070269
Molecular FormulaC23H17ClF3N5
Molecular Weight455.87 g/mol
Exact Mass455.11
IUPAC Name4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1nccc(-c2cc(Cl)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C23H17ClF3N5/c1-14(15-6-3-2-4-7-15)29-22-28-11-10-19(30-22)18-13-20(24)31-32-21(18)16-8-5-9-17(12-16)23(25,26)27/h2-14H,1H3,(H,28,29,30)/t14-/m0/s1
InChIKeyQSKWVVORXJYETL-AWEZNQCLSA-N
XLogP6.45
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
N-(cyclopropylmethyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-propyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 10208787
1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
CID 10119941
4-(4-bromophenyl)-1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-ol
CID 10146513
3-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]propan-1-ol
CID 67014797
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;1-benzylpiperidin-4-amine;tert-butyl N-(1-benzylpiperidin-4-yl)carbamate;tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;bis(tert-butyl N-piperidin-4-ylcarbamate);4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;trihydrochloride
CID 157196988
[3-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]methanol
CID 10184846
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068787
4-[8-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 58824666
N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
CID 58824400
4-chloro-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375668
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
CID 142068756

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 12070269) is 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is C[C@H](Nc1nccc(-c2cc(Cl)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is QSKWVVORXJYETL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17ClF3N5/c1-14(15-6-3-2-4-7-15)29-22-28-11-10-19(30-22)18-13-20(24)31-32-21(18)16-8-5-9-17(12-16)23(25,26)27/h2-14H,1H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 455.87 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 12070269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).