N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

C26H23F3N6O — CID 142068778

IUPACN-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nnc(N3CCOCC3)cc2-c2ccnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)20-8-4-7-19(15-20)24-21(16-23(33-34-24)35-11-13-36-14-12-35)22-9-10-30-25(32-22)31-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,30,31,32)
InChIKeyTUTYFRMHRJEESD-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.07
Rot. Bonds6

About N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine

N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 142068778) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID142068778
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC NameN-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cccc(-c2nnc(N3CCOCC3)cc2-c2ccnc(NCc3ccccc3)n2)c1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)20-8-4-7-19(15-20)24-21(16-23(33-34-24)35-11-13-36-14-12-35)22-9-10-30-25(32-22)31-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,30,31,32)
InChIKeyTUTYFRMHRJEESD-UHFFFAOYSA-N
XLogP5.07
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
CID 142068756
4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10207537
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068787
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
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122318873
4-(3-phenylmorpholin-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 69101761
1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-3-carboxamide
CID 10119941
4-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-2-amine
CID 112886384
4-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112886382
4-[6-chloro-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 12070269
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
4-morpholin-4-yl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-2-amine
CID 166228948

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 142068778) is N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is FC(F)(F)c1cccc(-c2nnc(N3CCOCC3)cc2-c2ccnc(NCc3ccccc3)n2)c1.
What is the InChIKey of N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is TUTYFRMHRJEESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c27-26(28,29)20-8-4-7-19(15-20)24-21(16-23(33-34-24)35-11-13-36-14-12-35)22-9-10-30-25(32-22)31-17-18-5-2-1-3-6-18/h1-10,15-16H,11-14,17H2,(H,30,31,32).
What are the key properties of N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 492.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 142068778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).