sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate

C76H86ClF6N14NaO18 — CID 159642071

About sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate

sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate (PubChem CID 159642071) has the molecular formula C76H86ClF6N14NaO18 and a molecular weight of 1656.03 g/mol. Its IUPAC name is sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate.

Molecular Properties

• Compound Name: sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate
• PubChem CID: 159642071
• Molecular Formula: C76H86ClF6N14NaO18
• Molecular Weight: 1656.03 g/mol
• Exact Mass: 1654.57
• IUPAC Name: sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate
• SMILES: C.C.C.CC(=O)Nc1cc(Cl)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)O)cc2)ncn1.CO.COC(=O)Cc1ccc(O)cc1.COC(=O)Cc1ccc(Oc2cc(NC(C)=O)ncn2)cc1.Nc1ccccc1C(F)(F)F.O.[Na+].[OH-]
• InChI: InChI=1S/C21H17F3N4O3.C15H15N3O4.C14H13N3O4.C9H10O3.C7H6F3N.C6H6ClN3O.CH4O.3CH4.Na.2H2O/c1-13(29)27-18-11-20(26-12-25-18)31-15-8-6-14(7-9-15)10-19(30)28-17-5-3-2-4-16(17)21(22,23)24;1-10(19)18-13-8-14(17-9-16-13)22-12-5-3-11(4-6-12)7-15(20)21-2;1-9(18)17-12-7-13(16-8-15-12)21-11-4-2-10(3-5-11)6-14(19)20;1-12-9(11)6-7-2-4-8(10)5-3-7;8-7(9,10)5-3-1-2-4-6(5)11;1-4(11)10-6-2-5(7)8-3-9-6;1-2;;;;;;/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);3-6,8-9H,7H2,1-2H3,(H,16,17,18,19);2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18);2-5,10H,6H2,1H3;1-4H,11H2;2-3H,1H3,(H,8,9,10,11);2H,1H3;3*1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1
• InChIKey: BZAZHTANWSRLHS-UHFFFAOYSA-M
• XLogP: 10.23
• TPSA: 494.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.03
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate?

The IUPAC name of sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate (CID 159642071) is sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate.

What is the SMILES notation for sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate?

The canonical SMILES for sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate is C.C.C.CC(=O)Nc1cc(Cl)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)Nc3ccccc3C(F)(F)F)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(CC(=O)O)cc2)ncn1.CO.COC(=O)Cc1ccc(O)cc1.COC(=O)Cc1ccc(Oc2cc(NC(C)=O)ncn2)cc1.Nc1ccccc1C(F)(F)F.O.[Na+].[OH-].

What is the InChIKey of sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate?

The InChIKey is BZAZHTANWSRLHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17F3N4O3.C15H15N3O4.C14H13N3O4.C9H10O3.C7H6F3N.C6H6ClN3O.CH4O.3CH4.Na.2H2O/c1-13(29)27-18-11-20(26-12-25-18)31-15-8-6-14(7-9-15)10-19(30)28-17-5-3-2-4-16(17)21(22,23)24;1-10(19)18-13-8-14(17-9-16-13)22-12-5-3-11(4-6-12)7-15(20)21-2;1-9(18)17-12-7-13(16-8-15-12)21-11-4-2-10(3-5-11)6-14(19)20;1-12-9(11)6-7-2-4-8(10)5-3-7;8-7(9,10)5-3-1-2-4-6(5)11;1-4(11)10-6-2-5(7)8-3-9-6;1-2;;;;;;/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);3-6,8-9H,7H2,1-2H3,(H,16,17,18,19);2-5,7-8H,6H2,1H3,(H,19,20)(H,15,16,17,18);2-5,10H,6H2,1H3;1-4H,11H2;2-3H,1H3,(H,8,9,10,11);2H,1H3;3*1H4;;2*1H2/q;;;;;;;;;;+1;;/p-1.

What are the key properties of sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate?

sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate has a molecular weight of 1656.03 g/mol, XLogP of 10.23, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetic acid;2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-N-[2-(trifluoromethyl)phenyl]acetamide;N-(6-chloropyrimidin-4-yl)acetamide;methane;methanol;methyl 2-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]acetate;methyl 2-(4-hydroxyphenyl)acetate;2-(trifluoromethyl)aniline;hydroxide;hydrate is sourced from PubChem (CID 159642071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).