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

C20H17ClF3N5O3 — CID 90389529

IUPACmethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29)
InChIKeyVTHKDJAMGPOVQD-UHFFFAOYSA-N
MW467.84 g/mol
LogP4.61
Rot. Bonds8

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

methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 90389529) has the molecular formula C20H17ClF3N5O3 and a molecular weight of 467.84 g/mol. Its IUPAC name is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID90389529
Molecular FormulaC20H17ClF3N5O3
Molecular Weight467.84 g/mol
Exact Mass467.10
IUPAC Namemethyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C20H17ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29)
InChIKeyVTHKDJAMGPOVQD-UHFFFAOYSA-N
XLogP4.61
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[6-[(4-chlorophenyl)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-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 90389529) is methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is VTHKDJAMGPOVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3/c1-31-18(30)13-4-7-15(26-10-13)27-17-8-16(25-9-12-2-5-14(21)6-3-12)28-19(29-17)32-11-20(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,26,27,28,29).
What are the key properties of methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 467.84 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90389529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).