N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

C81H85Br2F3N20O8 — CID 167617312

About N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (PubChem CID 167617312) has the molecular formula C81H85Br2F3N20O8 and a molecular weight of 1683.50 g/mol. Its IUPAC name is N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
• PubChem CID: 167617312
• Molecular Formula: C81H85Br2F3N20O8
• Molecular Weight: 1683.50 g/mol
• Exact Mass: 1680.52
• IUPAC Name: N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
• SMILES: C=C(C)c1cnc(OC)cc1Oc1cnc(C)nc1N.CCc1cnc(OC)cc1Oc1cnc(C)nc1N.COc1cc(Oc2cnc(C)nc2N)c(C#Cc2ccccc2)cn1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCC(F)(F)F)n1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCc2ccccc2)n1
• InChI: InChI=1S/C20H21BrN4O.C19H16N4O2.C15H16BrF3N4O.C14H16N4O2.C13H16N4O2/c1-13(2)16-11-23-19(21)9-17(16)26-18-12-22-14(3)25-20(18)24-10-15-7-5-4-6-8-15;1-13-21-12-17(19(20)23-13)25-16-10-18(24-2)22-11-15(16)9-8-14-6-4-3-5-7-14;1-8(2)10-5-21-13(16)4-11(10)24-12-6-20-9(3)23-14(12)22-7-15(17,18)19;1-8(2)10-6-17-13(19-4)5-11(10)20-12-7-16-9(3)18-14(12)15;1-4-9-6-16-12(18-3)5-10(9)19-11-7-15-8(2)17-13(11)14/h4-9,11-13H,10H2,1-3H3,(H,22,24,25);3-7,10-12H,1-2H3,(H2,20,21,23);4-6,8H,7H2,1-3H3,(H,20,22,23);5-7H,1H2,2-4H3,(H2,15,16,18);5-7H,4H2,1-3H3,(H2,14,15,17)
• InChIKey: LXUALOIXMNDJES-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 369.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.50
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?

The IUPAC name of N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (CID 167617312) is N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.

What is the SMILES notation for N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?

The canonical SMILES for N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is C=C(C)c1cnc(OC)cc1Oc1cnc(C)nc1N.CCc1cnc(OC)cc1Oc1cnc(C)nc1N.COc1cc(Oc2cnc(C)nc2N)c(C#Cc2ccccc2)cn1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCC(F)(F)F)n1.Cc1ncc(Oc2cc(Br)ncc2C(C)C)c(NCc2ccccc2)n1.

What is the InChIKey of N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?

The InChIKey is LXUALOIXMNDJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O.C19H16N4O2.C15H16BrF3N4O.C14H16N4O2.C13H16N4O2/c1-13(2)16-11-23-19(21)9-17(16)26-18-12-22-14(3)25-20(18)24-10-15-7-5-4-6-8-15;1-13-21-12-17(19(20)23-13)25-16-10-18(24-2)22-11-15(16)9-8-14-6-4-3-5-7-14;1-8(2)10-5-21-13(16)4-11(10)24-12-6-20-9(3)23-14(12)22-7-15(17,18)19;1-8(2)10-6-17-13(19-4)5-11(10)20-12-7-16-9(3)18-14(12)15;1-4-9-6-16-12(18-3)5-10(9)19-11-7-15-8(2)17-13(11)14/h4-9,11-13H,10H2,1-3H3,(H,22,24,25);3-7,10-12H,1-2H3,(H2,20,21,23);4-6,8H,7H2,1-3H3,(H,20,22,23);5-7H,1H2,2-4H3,(H2,15,16,18);5-7H,4H2,1-3H3,(H2,14,15,17).

What are the key properties of N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?

N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine has a molecular weight of 1683.50 g/mol, XLogP of 17.99, 22 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-2-methyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine;5-[(5-ethyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[2-methoxy-5-(2-phenylethynyl)-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(2-methoxy-5-prop-1-en-2-yl-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 167617312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).