tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride

C105H109Cl4F5N28O17 — CID 159882021

About tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride

tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride (PubChem CID 159882021) has the molecular formula C105H109Cl4F5N28O17 and a molecular weight of 2272.01 g/mol. Its IUPAC name is tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride
• PubChem CID: 159882021
• Molecular Formula: C105H109Cl4F5N28O17
• Molecular Weight: 2272.01 g/mol
• Exact Mass: 2268.72
• IUPAC Name: tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3nc(Cl)ncc3F)cc21.COc1ccc(N)cn1.COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(C(=O)OC(C)(C)C)CCO4)n2)cn1.COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NCCO4)n2)cn1.Fc1cnc(Cl)nc1Cl
• InChI: InChI=1S/C23H25FN6O4.C21H19FN6O3.C18H17FN6O2.C17H18ClFN4O3.C13H18N2O3.C6H8N2O.C4HCl2FN2.C3H3ClO/c1-23(2,3)34-22(31)30-9-10-33-18-7-5-14(11-17(18)30)27-20-16(24)13-26-21(29-20)28-15-6-8-19(32-4)25-12-15;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;1-26-16-5-3-12(9-21-16)24-18-22-10-13(19)17(25-18)23-11-2-4-15-14(8-11)20-6-7-27-15;1-17(2,3)26-16(24)23-6-7-25-13-5-4-10(8-12(13)23)21-14-11(19)9-20-15(18)22-14;1-13(2,3)18-12(16)15-6-7-17-11-5-4-9(14)8-10(11)15;1-9-6-3-2-5(7)4-8-6;5-3-2(7)1-8-4(6)9-3;1-2-3(4)5/h5-8,11-13H,9-10H2,1-4H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2-5,8-10,20H,6-7H2,1H3,(H2,22,23,24,25);4-5,8-9H,6-7H2,1-3H3,(H,20,21,22);4-5,8H,6-7,14H2,1-3H3;2-4H,7H2,1H3;1H;2H,1H2
• InChIKey: NTQJBDRSBLQTQI-UHFFFAOYSA-N
• XLogP: 21.45
• TPSA: 537.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.01
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride?

The IUPAC name of tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride (CID 159882021) is tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(N)cc21.CC(C)(C)OC(=O)N1CCOc2ccc(Nc3nc(Cl)ncc3F)cc21.COc1ccc(N)cn1.COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)N(C(=O)OC(C)(C)C)CCO4)n2)cn1.COc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NCCO4)n2)cn1.Fc1cnc(Cl)nc1Cl.

What is the InChIKey of tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride?

The InChIKey is NTQJBDRSBLQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4.C21H19FN6O3.C18H17FN6O2.C17H18ClFN4O3.C13H18N2O3.C6H8N2O.C4HCl2FN2.C3H3ClO/c1-23(2,3)34-22(31)30-9-10-33-18-7-5-14(11-17(18)30)27-20-16(24)13-26-21(29-20)28-15-6-8-19(32-4)25-12-15;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;1-26-16-5-3-12(9-21-16)24-18-22-10-13(19)17(25-18)23-11-2-4-15-14(8-11)20-6-7-27-15;1-17(2,3)26-16(24)23-6-7-25-13-5-4-10(8-12(13)23)21-14-11(19)9-20-15(18)22-14;1-13(2,3)18-12(16)15-6-7-17-11-5-4-9(14)8-10(11)15;1-9-6-3-2-5(7)4-8-6;5-3-2(7)1-8-4(6)9-3;1-2-3(4)5/h5-8,11-13H,9-10H2,1-4H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2-5,8-10,20H,6-7H2,1H3,(H2,22,23,24,25);4-5,8-9H,6-7H2,1-3H3,(H,20,21,22);4-5,8H,6-7,14H2,1-3H3;2-4H,7H2,1H3;1H;2H,1H2.

What are the key properties of tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride?

tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride has a molecular weight of 2272.01 g/mol, XLogP of 21.45, 20 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;2,4-dichloro-5-fluoropyrimidine;4-N-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-fluoro-2-N-(6-methoxy-3-pyridinyl)pyrimidine-2,4-diamine;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;6-methoxypyridin-3-amine;prop-2-enoyl chloride is sourced from PubChem (CID 159882021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).