tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

C163H203ClF6N36O30S4 — CID 159991176

IUPACtert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.COc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(OC(=O)N2CCC(N3CCOc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)cc1.[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C26H28FN5O5S.C23H30ClN5O5S.C23H27FN6O3.C23H30FN5O5S.C23H30FN5O4.C23H30FN5O3.C22H28FN5O5S/c1-17-3-5-19(6-4-17)37-26(33)31-11-9-18(10-12-31)32-13-14-36-23-24(28-16-29-25(23)32)30-22-8-7-20(15-21(22)27)38(2,34)35;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(30)28-9-7-15(8-10-28)29-11-12-32-19-20(25-14-26-21(19)29)27-18-6-5-16(31-4)13-17(18)24;1-15-5-6-18(17(24)13-15)27-20-19-21(26-14-25-20)29(11-12-31-19)16-7-9-28(10-8-16)22(30)32-23(2,3)4;1-14(2)33-22(29)27-8-6-15(7-9-27)28-10-11-32-19-20(24-13-25-21(19)28)26-18-5-4-16(12-17(18)23)34(3,30)31/h3-8,15-16,18H,9-14H2,1-2H3,(H,28,29,30);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-4H3,(H,25,26,27);4-5,12-15H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyOGYSNNJQMLTHAC-UHFFFAOYSA-N
MW3424.35 g/mol
LogP26.88
Rot. Bonds28

About tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (PubChem CID 159991176) has the molecular formula C163H203ClF6N36O30S4 and a molecular weight of 3424.35 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
PubChem CID159991176
Molecular FormulaC163H203ClF6N36O30S4
Molecular Weight3424.35 g/mol
Exact Mass3421.39
IUPAC Nametert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.COc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(OC(=O)N2CCC(N3CCOc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)cc1.[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C26H28FN5O5S.C23H30ClN5O5S.C23H27FN6O3.C23H30FN5O5S.C23H30FN5O4.C23H30FN5O3.C22H28FN5O5S/c1-17-3-5-19(6-4-17)37-26(33)31-11-9-18(10-12-31)32-13-14-36-23-24(28-16-29-25(23)32)30-22-8-7-20(15-21(22)27)38(2,34)35;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(30)28-9-7-15(8-10-28)29-11-12-32-19-20(25-14-26-21(19)29)27-18-6-5-16(31-4)13-17(18)24;1-15-5-6-18(17(24)13-15)27-20-19-21(26-14-25-20)29(11-12-31-19)16-7-9-28(10-8-16)22(30)32-23(2,3)4;1-14(2)33-22(29)27-8-6-15(7-9-27)28-10-11-32-19-20(24-13-25-21(19)28)26-18-5-4-16(12-17(18)23)34(3,30)31/h3-8,15-16,18H,9-14H2,1-2H3,(H,28,29,30);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-4H3,(H,25,26,27);4-5,12-15H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyOGYSNNJQMLTHAC-UHFFFAOYSA-N
XLogP26.88
TPSA708.89 Ų
H-Bond Donors7
H-Bond Acceptors58
Rotatable Bonds28
Heavy Atoms240
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003424.35
LogP ≤ 526.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate (CID 159991176) is tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.CC(C)(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.CC(C)OC(=O)N1CCC(N2CCOc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.COc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.Cc1ccc(OC(=O)N2CCC(N3CCOc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)cc1.[C-]#[N+]c1ccc(Nc2ncnc3c2OCCN3C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
The InChIKey is OGYSNNJQMLTHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O5S.C23H30ClN5O5S.C23H27FN6O3.C23H30FN5O5S.C23H30FN5O4.C23H30FN5O3.C22H28FN5O5S/c1-17-3-5-19(6-4-17)37-26(33)31-11-9-18(10-12-31)32-13-14-36-23-24(28-16-29-25(23)32)30-22-8-7-20(15-21(22)27)38(2,34)35;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(31)29-9-7-16(8-10-29)30-11-12-32-19-20(26-14-27-21(19)30)28-18-6-5-15(25-4)13-17(18)24;1-23(2,3)34-22(30)28-9-7-15(8-10-28)29-11-12-33-19-20(25-14-26-21(19)29)27-18-6-5-16(13-17(18)24)35(4,31)32;1-23(2,3)33-22(30)28-9-7-15(8-10-28)29-11-12-32-19-20(25-14-26-21(19)29)27-18-6-5-16(31-4)13-17(18)24;1-15-5-6-18(17(24)13-15)27-20-19-21(26-14-25-20)29(11-12-31-19)16-7-9-28(10-8-16)22(30)32-23(2,3)4;1-14(2)33-22(29)27-8-6-15(7-9-27)28-10-11-32-19-20(24-13-25-21(19)28)26-18-5-4-16(12-17(18)23)34(3,30)31/h3-8,15-16,18H,9-14H2,1-2H3,(H,28,29,30);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-3H3,(H,26,27,28);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-15H,7-12H2,1-4H3,(H,25,26,27);5-6,13-14,16H,7-12H2,1-4H3,(H,25,26,27);4-5,12-15H,6-11H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate has a molecular weight of 3424.35 g/mol, XLogP of 26.88, 28 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-isocyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methoxyanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;(4-methylphenyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate;propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159991176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).