3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C74H85BBrN9O11 — CID 158035456

About 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 158035456) has the molecular formula C74H85BBrN9O11 and a molecular weight of 1367.26 g/mol. Its IUPAC name is 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• PubChem CID: 158035456
• Molecular Formula: C74H85BBrN9O11
• Molecular Weight: 1367.26 g/mol
• Exact Mass: 1365.56
• IUPAC Name: 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• SMILES: COC(=O)CCc1cc(-c2cnc(NCc3cccc(C)c3)nc2)ccc1OC.COC(=O)CCc1cc(Br)ccc1OC.COc1ccc(-c2cnc(NCc3cccc(C)c3)nc2)cc1CCC(=O)O.Cc1cccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1
• InChI: InChI=1S/C23H25N3O3.C22H23N3O3.C18H24BN3O2.C11H13BrO3/c1-16-5-4-6-17(11-16)13-24-23-25-14-20(15-26-23)18-7-9-21(28-2)19(12-18)8-10-22(27)29-3;1-15-4-3-5-16(10-15)12-23-22-24-13-19(14-25-22)17-6-8-20(28-2)18(11-17)7-9-21(26)27;1-13-7-6-8-14(9-13)10-20-16-21-11-15(12-22-16)19-23-17(2,3)18(4,5)24-19;1-14-10-5-4-9(12)7-8(10)3-6-11(13)15-2/h4-7,9,11-12,14-15H,8,10,13H2,1-3H3,(H,24,25,26);3-6,8,10-11,13-14H,7,9,12H2,1-2H3,(H,26,27)(H,23,24,25);6-9,11-12H,10H2,1-5H3,(H,20,21,22);4-5,7H,3,6H2,1-2H3
• InChIKey: FHRQTFFARJWZTH-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 249.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.26
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The IUPAC name of 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 158035456) is 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

What is the SMILES notation for 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The canonical SMILES for 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is COC(=O)CCc1cc(-c2cnc(NCc3cccc(C)c3)nc2)ccc1OC.COC(=O)CCc1cc(Br)ccc1OC.COc1ccc(-c2cnc(NCc3cccc(C)c3)nc2)cc1CCC(=O)O.Cc1cccc(CNc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)c1.

What is the InChIKey of 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

The InChIKey is FHRQTFFARJWZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C22H23N3O3.C18H24BN3O2.C11H13BrO3/c1-16-5-4-6-17(11-16)13-24-23-25-14-20(15-26-23)18-7-9-21(28-2)19(12-18)8-10-22(27)29-3;1-15-4-3-5-16(10-15)12-23-22-24-13-19(14-25-22)17-6-8-20(28-2)18(11-17)7-9-21(26)27;1-13-7-6-8-14(9-13)10-20-16-21-11-15(12-22-16)19-23-17(2,3)18(4,5)24-19;1-14-10-5-4-9(12)7-8(10)3-6-11(13)15-2/h4-7,9,11-12,14-15H,8,10,13H2,1-3H3,(H,24,25,26);3-6,8,10-11,13-14H,7,9,12H2,1-2H3,(H,26,27)(H,23,24,25);6-9,11-12H,10H2,1-5H3,(H,20,21,22);4-5,7H,3,6H2,1-2H3.

What are the key properties of 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?

3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1367.26 g/mol, XLogP of 13.53, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoic acid;methyl 3-(5-bromo-2-methoxyphenyl)propanoate;methyl 3-[2-methoxy-5-[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]phenyl]propanoate;N-[(3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 158035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).