tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate

C74H96Cl6N18O19S — CID 165055704

About tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate

tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate (PubChem CID 165055704) has the molecular formula C74H96Cl6N18O19S and a molecular weight of 1786.47 g/mol. Its IUPAC name is tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate
• PubChem CID: 165055704
• Molecular Formula: C74H96Cl6N18O19S
• Molecular Weight: 1786.47 g/mol
• Exact Mass: 1782.50
• IUPAC Name: tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate
• SMILES: C.CC(C)(C)OC(=O)N1CCOS1(=O)=O.COC(=O)c1cc(-c2nc(Cl)ncc2Cl)c[nH]1.COC(=O)c1cc(-c2nc(Cl)ncc2Cl)cn1CCNC(=O)OC(C)(C)C.COC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2Cl)cn1CCN.COC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2Cl)cn1CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H30ClN5O5.C17H20Cl2N4O4.C17H22ClN5O3.C10H7Cl2N3O2.C7H13NO5S.CH4/c1-22(2,3)33-21(30)24-7-8-28-13-14(11-17(28)19(29)31-4)18-16(23)12-25-20(27-18)26-15-5-9-32-10-6-15;1-17(2,3)27-16(25)20-5-6-23-9-10(7-12(23)14(24)26-4)13-11(18)8-21-15(19)22-13;1-25-16(24)14-8-11(10-23(14)5-4-19)15-13(18)9-20-17(22-15)21-12-2-6-26-7-3-12;1-17-9(16)7-2-5(3-13-7)8-6(11)4-14-10(12)15-8;1-7(2,3)13-6(9)8-4-5-12-14(8,10)11;/h11-13,15H,5-10H2,1-4H3,(H,24,30)(H,25,26,27);7-9H,5-6H2,1-4H3,(H,20,25);8-10,12H,2-7,19H2,1H3,(H,20,21,22);2-4,13H,1H3;4-5H2,1-3H3;1H4
• InChIKey: QJLBRHHQWZFFMO-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 457.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.47
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate?

The IUPAC name of tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate (CID 165055704) is tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate is C.CC(C)(C)OC(=O)N1CCOS1(=O)=O.COC(=O)c1cc(-c2nc(Cl)ncc2Cl)c[nH]1.COC(=O)c1cc(-c2nc(Cl)ncc2Cl)cn1CCNC(=O)OC(C)(C)C.COC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2Cl)cn1CCN.COC(=O)c1cc(-c2nc(NC3CCOCC3)ncc2Cl)cn1CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate?

The InChIKey is QJLBRHHQWZFFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O5.C17H20Cl2N4O4.C17H22ClN5O3.C10H7Cl2N3O2.C7H13NO5S.CH4/c1-22(2,3)33-21(30)24-7-8-28-13-14(11-17(28)19(29)31-4)18-16(23)12-25-20(27-18)26-15-5-9-32-10-6-15;1-17(2,3)27-16(25)20-5-6-23-9-10(7-12(23)14(24)26-4)13-11(18)8-21-15(19)22-13;1-25-16(24)14-8-11(10-23(14)5-4-19)15-13(18)9-20-17(22-15)21-12-2-6-26-7-3-12;1-17-9(16)7-2-5(3-13-7)8-6(11)4-14-10(12)15-8;1-7(2,3)13-6(9)8-4-5-12-14(8,10)11;/h11-13,15H,5-10H2,1-4H3,(H,24,30)(H,25,26,27);7-9H,5-6H2,1-4H3,(H,20,25);8-10,12H,2-7,19H2,1H3,(H,20,21,22);2-4,13H,1H3;4-5H2,1-3H3;1H4.

What are the key properties of tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate?

tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 1786.47 g/mol, XLogP of 12.70, 20 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate;methane;methyl 1-(2-aminoethyl)-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyrrole-2-carboxylate;methyl 4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrole-2-carboxylate;methyl 4-(2,5-dichloropyrimidin-4-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 165055704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).