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

C29H22F3N5 — CID 142068787

IUPACN-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCc1ccc(-c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C29H22F3N5/c1-19-10-12-21(13-11-19)26-17-24(27(37-36-26)22-8-5-9-23(16-22)29(30,31)32)25-14-15-33-28(35-25)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,33,34,35)
InChIKeyRKCFZVVQQCDMJW-UHFFFAOYSA-N
MW497.52 g/mol
LogP7.21
Rot. Bonds6

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

N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (PubChem CID 142068787) has the molecular formula C29H22F3N5 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
PubChem CID142068787
Molecular FormulaC29H22F3N5
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC NameN-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
SMILESCc1ccc(-c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C29H22F3N5/c1-19-10-12-21(13-11-19)26-17-24(27(37-36-26)22-8-5-9-23(16-22)29(30,31)32)25-14-15-33-28(35-25)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,33,34,35)
InChIKeyRKCFZVVQQCDMJW-UHFFFAOYSA-N
XLogP7.21
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine (CID 142068787) is N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is Cc1ccc(-c2cc(-c3ccnc(NCc4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
The InChIKey is RKCFZVVQQCDMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5/c1-19-10-12-21(13-11-19)26-17-24(27(37-36-26)22-8-5-9-23(16-22)29(30,31)32)25-14-15-33-28(35-25)34-18-20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,33,34,35).
What are the key properties of N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine?
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine has a molecular weight of 497.52 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 142068787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).