tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

C95H128BCl4N33O11 — CID 159181709

About tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (PubChem CID 159181709) has the molecular formula C95H128BCl4N33O11 and a molecular weight of 2060.91 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• PubChem CID: 159181709
• Molecular Formula: C95H128BCl4N33O11
• Molecular Weight: 2060.91 g/mol
• Exact Mass: 2057.93
• IUPAC Name: tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• SMILES: C[C@@H]1CNCCN1C(=O)OC(C)(C)C.Cl.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(O)C1CC1.[C-]#[N+]c1cnc(Cl)nc1Cl.[C-]#[N+]c1cnc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc1-c1cnn(C)c1.[C-]#[N+]c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1-c1cnn(C)c1.[C-]#[N+]c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1Cl.[C-]#[N+]c1cnc(N2CCN[C@H](C)C2)nc1-c1cnn(C)c1
• InChI: InChI=1S/C19H25N7O2.C18H21N7O.C15H20ClN5O2.C14H17N7.C10H17BN2O2.C10H20N2O2.C5HCl2N3.C4H6O2.ClH/c1-13-11-25(7-8-26(13)18(27)28-19(2,3)4)17-21-10-15(20-5)16(23-17)14-9-22-24(6)12-14;1-12-10-24(6-7-25(12)17(26)13-4-5-13)18-20-9-15(19-2)16(22-18)14-8-21-23(3)11-14;1-10-9-20(13-18-8-11(17-5)12(16)19-13)6-7-21(10)14(22)23-15(2,3)4;1-10-8-21(5-4-16-10)14-17-7-12(15-2)13(19-14)11-6-18-20(3)9-11;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;1-8-3-2-9-5(7)10-4(3)6;5-4(6)3-1-2-3;/h9-10,12-13H,7-8,11H2,1-4,6H3;8-9,11-13H,4-7,10H2,1,3H3;8,10H,6-7,9H2,1-4H3;6-7,9-10,16H,4-5,8H2,1,3H3;6-7H,1-5H3;8,11H,5-7H2,1-4H3;2H;3H,1-2H2,(H,5,6);1H/t13-;12-;2*10-;;8-;;;/m1111.1.../s1
• InChIKey: OCJFKCRNHSBSJW-TXIDPQMASA-N
• XLogP: 14.27
• TPSA: 423.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 10
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.91
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The IUPAC name of tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (CID 159181709) is tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

What is the SMILES notation for tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The canonical SMILES for tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is C[C@@H]1CNCCN1C(=O)OC(C)(C)C.Cl.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(O)C1CC1.[C-]#[N+]c1cnc(Cl)nc1Cl.[C-]#[N+]c1cnc(N2CCN(C(=O)C3CC3)[C@H](C)C2)nc1-c1cnn(C)c1.[C-]#[N+]c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1-c1cnn(C)c1.[C-]#[N+]c1cnc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1Cl.[C-]#[N+]c1cnc(N2CCN[C@H](C)C2)nc1-c1cnn(C)c1.

What is the InChIKey of tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The InChIKey is OCJFKCRNHSBSJW-TXIDPQMASA-N. The full InChI is InChI=1S/C19H25N7O2.C18H21N7O.C15H20ClN5O2.C14H17N7.C10H17BN2O2.C10H20N2O2.C5HCl2N3.C4H6O2.ClH/c1-13-11-25(7-8-26(13)18(27)28-19(2,3)4)17-21-10-15(20-5)16(23-17)14-9-22-24(6)12-14;1-12-10-24(6-7-25(12)17(26)13-4-5-13)18-20-9-15(19-2)16(22-18)14-8-21-23(3)11-14;1-10-9-20(13-18-8-11(17-5)12(16)19-13)6-7-21(10)14(22)23-15(2,3)4;1-10-8-21(5-4-16-10)14-17-7-12(15-2)13(19-14)11-6-18-20(3)9-11;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4;1-8-3-2-9-5(7)10-4(3)6;5-4(6)3-1-2-3;/h9-10,12-13H,7-8,11H2,1-4,6H3;8-9,11-13H,4-7,10H2,1,3H3;8,10H,6-7,9H2,1-4H3;6-7,9-10,16H,4-5,8H2,1,3H3;6-7H,1-5H3;8,11H,5-7H2,1-4H3;2H;3H,1-2H2,(H,5,6);1H/t13-;12-;2*10-;;8-;;;/m1111.1.../s1.

What are the key properties of tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride has a molecular weight of 2060.91 g/mol, XLogP of 14.27, 10 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(4-chloro-5-isocyanopyrimidin-2-yl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone;2,4-dichloro-5-isocyanopyrimidine;5-isocyano-2-[(3R)-3-methylpiperazin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is sourced from PubChem (CID 159181709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).