Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

C₁₀₅H₉₉BCl₆F₃N₃₁O₂₁S — CID 157413350

About Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride

Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (PubChem CID 157413350) has the molecular formula C₁₀₅H₉₉BCl₆F₃N₃₁O₂₁S and a molecular weight of 2443.73 g/mol. Its IUPAC name is tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• PubChem CID: 157413350
• Molecular Formula: C₁₀₅H₉₉BCl₆F₃N₃₁O₂₁S
• Molecular Weight: 2443.73 g/mol
• Exact Mass: 2439.55
• IUPAC Name: tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride
• SMILES: CO.COC(=O)c1cc(=O)[nH]cn1.COC(=O)c1cc(Cl)ncn1.Cc1cnc(-c2cc(CCC(=O)OC(C)(C)C)ncn2)nc1.Cc1cnc(-c2cc(CN)ncn2)nc1.Cc1cnc(-c2cc(CN)ncn2)nc1.Cc1cnc(-c2cc(CN3C(=O)c4ccccc4C3=O)ncn2)nc1.Cl.O=C(O)c1cc(=O)[nH]cn1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncn1.O=S(Cl)Cl.OB(O)c1ccc(C(F)(F)F)cc1.OCc1cc(Cl)ncn1
• InChI: InChI=1S/C18H13N5O2.C16H20N4O2.C13H8ClN3O2.2C10H11N5.C8H5NO2.C7H6BF3O2.C6H5ClN2O2.C6H6N2O3.C5H5ClN2O.C5H4N2O3.CH4O.Cl2OS.ClH/c1-11-7-19-16(20-8-11)15-6-12(21-10-22-15)9-23-17(24)13-4-2-3-5-14(13)18(23)25;1-11-8-17-15(18-9-11)13-7-12(19-10-20-13)5-6-14(21)22-16(2,3)4;14-11-5-8(15-7-16-11)6-17-12(18)9-3-1-2-4-10(9)13(17)19;2*1-7-4-12-10(13-5-7)9-2-8(3-11)14-6-15-9;10-7-5-3-1-2-4-6(5)8(11)9-7;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-11-6(10)4-2-5(7)9-3-8-4;1-11-6(10)4-2-5(9)8-3-7-4;6-5-1-4(2-9)7-3-8-5;8-4-1-3(5(9)10)6-2-7-4;1-2;1-4(2)3;/h2-8,10H,9H2,1H3;7-10H,5-6H2,1-4H3;1-5,7H,6H2;2*2,4-6H,3,11H2,1H3;1-4H,(H,9,10,11);1-4,12-13H;2-3H,1H3;2-3H,1H3,(H,7,8,9);1,3,9H,2H2;1-2H,(H,9,10)(H,6,7,8);2H,1H3;;1H
• InChIKey: CCOXSPJYVDQJSQ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 762.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2443.73
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The IUPAC name of Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride (CID 157413350) is tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride.

What is the SMILES notation for Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The canonical SMILES for Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is CO.COC(=O)c1cc(=O)[nH]cn1.COC(=O)c1cc(Cl)ncn1.Cc1cnc(-c2cc(CCC(=O)OC(C)(C)C)ncn2)nc1.Cc1cnc(-c2cc(CN)ncn2)nc1.Cc1cnc(-c2cc(CN)ncn2)nc1.Cc1cnc(-c2cc(CN3C(=O)c4ccccc4C3=O)ncn2)nc1.Cl.O=C(O)c1cc(=O)[nH]cn1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1cc(Cl)ncn1.O=S(Cl)Cl.OB(O)c1ccc(C(F)(F)F)cc1.OCc1cc(Cl)ncn1.

What is the InChIKey of Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

The InChIKey is CCOXSPJYVDQJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2.C16H20N4O2.C13H8ClN3O2.2C10H11N5.C8H5NO2.C7H6BF3O2.C6H5ClN2O2.C6H6N2O3.C5H5ClN2O.C5H4N2O3.CH4O.Cl2OS.ClH/c1-11-7-19-16(20-8-11)15-6-12(21-10-22-15)9-23-17(24)13-4-2-3-5-14(13)18(23)25;1-11-8-17-15(18-9-11)13-7-12(19-10-20-13)5-6-14(21)22-16(2,3)4;14-11-5-8(15-7-16-11)6-17-12(18)9-3-1-2-4-10(9)13(17)19;2*1-7-4-12-10(13-5-7)9-2-8(3-11)14-6-15-9;10-7-5-3-1-2-4-6(5)8(11)9-7;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-11-6(10)4-2-5(7)9-3-8-4;1-11-6(10)4-2-5(9)8-3-7-4;6-5-1-4(2-9)7-3-8-5;8-4-1-3(5(9)10)6-2-7-4;1-2;1-4(2)3;/h2-8,10H,9H2,1H3;7-10H,5-6H2,1-4H3;1-5,7H,6H2;2*2,4-6H,3,11H2,1H3;1-4H,(H,9,10,11);1-4,12-13H;2-3H,1H3;2-3H,1H3,(H,7,8,9);1,3,9H,2H2;1-2H,(H,9,10)(H,6,7,8);2H,1H3;;1H.

What are the key properties of Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride?

Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride has a molecular weight of 2443.73 g/mol, XLogP of 10.47, 18 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]propanoate;(6-chloropyrimidin-4-yl)methanol;2-[(6-chloropyrimidin-4-yl)methyl]isoindole-1,3-dione;isoindole-1,3-dione;methanol;methyl 6-chloropyrimidine-4-carboxylate;methyl 6-oxo-1H-pyrimidine-4-carboxylate;bis([6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methanamine);2-[[6-(5-methylpyrimidin-2-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;6-oxo-1H-pyrimidine-4-carboxylic acid;thionyl dichloride;[4-(trifluoromethyl)phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 157413350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157413350 — identifiers, structure, computed properties (public domain)

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