[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate

C30H26F4N4O2 — CID 18315712

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCc1c(COC(=O)c2cccc(C(F)(F)F)c2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C30H26F4N4O2/c1-18-26(17-40-28(39)21-7-5-8-22(16-21)30(32,33)34)36-29(35-24-12-10-23(31)11-13-24)37-27(18)38-15-14-20-6-3-4-9-25(20)19(38)2/h3-13,16,19H,14-15,17H2,1-2H3,(H,35,36,37)
InChIKeyGALVOLDMHMYQBX-UHFFFAOYSA-N
MW550.56 g/mol
LogP7.17
Rot. Bonds6

About [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 18315712) has the molecular formula C30H26F4N4O2 and a molecular weight of 550.56 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID18315712
Molecular FormulaC30H26F4N4O2
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCc1c(COC(=O)c2cccc(C(F)(F)F)c2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C30H26F4N4O2/c1-18-26(17-40-28(39)21-7-5-8-22(16-21)30(32,33)34)36-29(35-24-12-10-23(31)11-13-24)37-27(18)38-15-14-20-6-3-4-9-25(20)19(38)2/h3-13,16,19H,14-15,17H2,1-2H3,(H,35,36,37)
InChIKeyGALVOLDMHMYQBX-UHFFFAOYSA-N
XLogP7.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate (CID 18315712) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate is Cc1c(COC(=O)c2cccc(C(F)(F)F)c2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is GALVOLDMHMYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O2/c1-18-26(17-40-28(39)21-7-5-8-22(16-21)30(32,33)34)36-29(35-24-12-10-23(31)11-13-24)37-27(18)38-15-14-20-6-3-4-9-25(20)19(38)2/h3-13,16,19H,14-15,17H2,1-2H3,(H,35,36,37).
What are the key properties of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 550.56 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 18315712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).