N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C28H25F3N4O2 — CID 72724783

IUPACN-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C)c(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H25F3N4O2/c1-16-6-5-7-17(2)24(16)34-26(36)21-8-12-22(13-9-21)33-27-32-19(4)18(3)25(35-27)20-10-14-23(15-11-20)37-28(29,30)31/h5-15H,1-4H3,(H,34,36)(H,32,33,35)
InChIKeyMRSUEPXGFFTGJH-UHFFFAOYSA-N
MW506.53 g/mol
LogP7.27
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724783) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72724783
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C)c(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H25F3N4O2/c1-16-6-5-7-17(2)24(16)34-26(36)21-8-12-22(13-9-21)33-27-32-19(4)18(3)25(35-27)20-10-14-23(15-11-20)37-28(29,30)31/h5-15H,1-4H3,(H,34,36)(H,32,33,35)
InChIKeyMRSUEPXGFFTGJH-UHFFFAOYSA-N
XLogP7.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724783) is N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(C)c(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is MRSUEPXGFFTGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-16-6-5-7-17(2)24(16)34-26(36)21-8-12-22(13-9-21)33-27-32-19(4)18(3)25(35-27)20-10-14-23(15-11-20)37-28(29,30)31/h5-15H,1-4H3,(H,34,36)(H,32,33,35).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 506.53 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[4,5-dimethyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).