methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

C20H18F3N5O4 — CID 89457283

IUPACmethyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H18F3N5O4/c1-31-18(30)13-4-7-15(25-10-13)26-17-8-16(24-9-12-2-5-14(29)6-3-12)27-19(28-17)32-11-20(21,22)23/h2-8,10,29H,9,11H2,1H3,(H2,24,25,26,27,28)
InChIKeyXOCIJHCFRYLJOI-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.66
Rot. Bonds8

About methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 89457283) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID89457283
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC Namemethyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H18F3N5O4/c1-31-18(30)13-4-7-15(25-10-13)26-17-8-16(24-9-12-2-5-14(29)6-3-12)27-19(28-17)32-11-20(21,22)23/h2-8,10,29H,9,11H2,1H3,(H2,24,25,26,27,28)
InChIKeyXOCIJHCFRYLJOI-UHFFFAOYSA-N
XLogP3.66
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 89457283) is methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is XOCIJHCFRYLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-31-18(30)13-4-7-15(25-10-13)26-17-8-16(24-9-12-2-5-14(29)6-3-12)27-19(28-17)32-11-20(21,22)23/h2-8,10,29H,9,11H2,1H3,(H2,24,25,26,27,28).
What are the key properties of methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 449.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 89457283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).