4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C24H21F3N6O2 — CID 177372779

IUPAC4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(Oc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C24H21F3N6O2/c1-14-4-5-16(6-20(14)35-22-10-21(28-3)29-12-30-22)23(34)32-18-7-17(24(25,26)27)8-19(9-18)33-11-15(2)31-13-33/h4-13H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyAEDVVBUJBUGSKN-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.38
Rot. Bonds6

About 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 177372779) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID177372779
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1cc(Oc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C24H21F3N6O2/c1-14-4-5-16(6-20(14)35-22-10-21(28-3)29-12-30-22)23(34)32-18-7-17(24(25,26)27)8-19(9-18)33-11-15(2)31-13-33/h4-13H,1-3H3,(H,32,34)(H,28,29,30)
InChIKeyAEDVVBUJBUGSKN-UHFFFAOYSA-N
XLogP5.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 177372779) is 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CNc1cc(Oc2cc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AEDVVBUJBUGSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-14-4-5-16(6-20(14)35-22-10-21(28-3)29-12-30-22)23(34)32-18-7-17(24(25,26)27)8-19(9-18)33-11-15(2)31-13-33/h4-13H,1-3H3,(H,32,34)(H,28,29,30).
What are the key properties of 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 482.47 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 177372779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).