sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride

C98H118Cl8F8N19NaO28 — CID 159364791

About sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride

sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride (PubChem CID 159364791) has the molecular formula C98H118Cl8F8N19NaO28 and a molecular weight of 2468.72 g/mol. Its IUPAC name is sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride
• PubChem CID: 159364791
• Molecular Formula: C98H118Cl8F8N19NaO28
• Molecular Weight: 2468.72 g/mol
• Exact Mass: 2463.57
• IUPAC Name: sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Cl)nc1Cl.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)C(C(C)=O)c1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)n1.CCOC(=O)C(C(C)=O)c1ncc(N)c(Cl)n1.CCOC(=O)C(C(C)=O)c1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(Cl)n1.CCOC(=O)CC(C)=O.Cl.Cn1ccc(-c2cc(C(=O)O)c(F)cc2C(F)(F)F)n1.Nc1cnc(Cl)nc1Cl.[H-].[Na+]
• InChI: InChI=1S/C22H18ClF4N5O4.C20H28ClN3O7.C14H19Cl2N3O4.C12H8F4N2O2.C10H12ClN3O3.C10H18O5.C6H10O3.C4H3Cl2N3.ClH.Na.H/c1-4-36-21(35)17(10(2)33)19-28-9-16(18(23)30-19)29-20(34)12-7-11(15-5-6-32(3)31-15)13(8-14(12)24)22(25,26)27;1-9-29-16(26)13(11(2)25)15-22-10-12(14(21)23-15)24(17(27)30-19(3,4)5)18(28)31-20(6,7)8;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)8-7-17-10(16)18-9(8)15;1-18-3-2-10(17-18)6-4-7(11(19)20)9(13)5-8(6)12(14,15)16;1-3-17-10(16)7(5(2)15)9-13-4-6(12)8(11)14-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-9-6(8)4-5(2)7;5-3-2(7)1-8-4(6)9-3;;;/h5-9,17H,4H2,1-3H3,(H,29,34);10,13H,9H2,1-8H3;7H,1-6H3;2-5H,1H3,(H,19,20);4,7H,3,12H2,1-2H3;1-6H3;3-4H2,1-2H3;1H,7H2;1H;;/q;;;;;;;;;+1;-1
• InChIKey: WJSSOHCZXGCZFT-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 629.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2468.72
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride?

The IUPAC name of sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride (CID 159364791) is sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride.

What is the SMILES notation for sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride?

The canonical SMILES for sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Cl)nc1Cl.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)C(C(C)=O)c1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)n1.CCOC(=O)C(C(C)=O)c1ncc(N)c(Cl)n1.CCOC(=O)C(C(C)=O)c1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(Cl)n1.CCOC(=O)CC(C)=O.Cl.Cn1ccc(-c2cc(C(=O)O)c(F)cc2C(F)(F)F)n1.Nc1cnc(Cl)nc1Cl.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride?

The InChIKey is WJSSOHCZXGCZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O4.C20H28ClN3O7.C14H19Cl2N3O4.C12H8F4N2O2.C10H12ClN3O3.C10H18O5.C6H10O3.C4H3Cl2N3.ClH.Na.H/c1-4-36-21(35)17(10(2)33)19-28-9-16(18(23)30-19)29-20(34)12-7-11(15-5-6-32(3)31-15)13(8-14(12)24)22(25,26)27;1-9-29-16(26)13(11(2)25)15-22-10-12(14(21)23-15)24(17(27)30-19(3,4)5)18(28)31-20(6,7)8;1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)8-7-17-10(16)18-9(8)15;1-18-3-2-10(17-18)6-4-7(11(19)20)9(13)5-8(6)12(14,15)16;1-3-17-10(16)7(5(2)15)9-13-4-6(12)8(11)14-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-3-9-6(8)4-5(2)7;5-3-2(7)1-8-4(6)9-3;;;/h5-9,17H,4H2,1-3H3,(H,29,34);10,13H,9H2,1-8H3;7H,1-6H3;2-5H,1H3,(H,19,20);4,7H,3,12H2,1-2H3;1-6H3;3-4H2,1-2H3;1H,7H2;1H;;/q;;;;;;;;;+1;-1.

What are the key properties of sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride?

sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride has a molecular weight of 2468.72 g/mol, XLogP of 18.88, 22 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-(2,4-dichloropyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-dichloropyrimidin-5-amine;ethyl 2-(5-amino-4-chloropyrimidin-2-yl)-3-oxobutanoate;ethyl 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloropyrimidin-2-yl]-3-oxobutanoate;ethyl 2-[4-chloro-5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]pyrimidin-2-yl]-3-oxobutanoate;ethyl 3-oxobutanoate;2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;hydride;hydrochloride is sourced from PubChem (CID 159364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).