carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C125H172ClF4N24O36P4+ — CID 165056999

About carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 165056999) has the molecular formula C125H172ClF4N24O36P4+ and a molecular weight of 2822.22 g/mol. Its IUPAC name is carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 165056999
• Molecular Formula: C125H172ClF4N24O36P4+
• Molecular Weight: 2822.22 g/mol
• Exact Mass: 2820.09
• IUPAC Name: carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.COc1cc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.[CH3+]
• InChI: InChI=1S/3C31H42FN6O9P.C22H23FN6O5.C9H20ClO4P.CH3/c1-29(2,3)46-48(40,47-30(4,5)6)44-17-38(23-13-12-20-25(35-23)36-27(39)31(7,8)45-20)26-19(32)16-33-28(37-26)34-18-14-21(41-9)24(43-11)22(15-18)42-10;1-29(2,3)46-48(40,47-30(4,5)6)44-17-38(18-14-21(41-9)24(43-11)22(15-18)42-10)28-33-16-19(32)25(37-28)34-23-13-12-20-26(35-23)36-27(39)31(7,8)45-20;1-29(2,3)46-48(40,47-30(4,5)6)44-17-38-26-20(45-31(7,8)27(38)39)12-13-23(36-26)35-25-19(32)16-33-28(37-25)34-18-14-21(41-9)24(43-11)22(15-18)42-10;1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;/h12-16H,17H2,1-11H3,(H,33,34,37)(H,35,36,39);12-16H,17H2,1-11H3,(H2,33,34,35,36,37,39);12-16H,17H2,1-11H3,(H2,33,34,35,36,37);6-10H,1-5H3,(H3,24,25,26,27,28,29,30);7H2,1-6H3;1H3/q;;;;;+1
• InChIKey: QOZQQOITLADPTN-UHFFFAOYSA-N
• XLogP: 28.24
• TPSA: 667.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 56
• Rotatable Bonds: 47
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2822.22
LogP ≤ 5	28.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 165056999) is carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.COc1cc(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(N(COP(=O)(OC(C)(C)C)OC(C)(C)C)c3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(OC(C)(C)C)OC(C)(C)C)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.[CH3+].

What is the InChIKey of carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is QOZQQOITLADPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C31H42FN6O9P.C22H23FN6O5.C9H20ClO4P.CH3/c1-29(2,3)46-48(40,47-30(4,5)6)44-17-38(23-13-12-20-25(35-23)36-27(39)31(7,8)45-20)26-19(32)16-33-28(37-26)34-18-14-21(41-9)24(43-11)22(15-18)42-10;1-29(2,3)46-48(40,47-30(4,5)6)44-17-38(18-14-21(41-9)24(43-11)22(15-18)42-10)28-33-16-19(32)25(37-28)34-23-13-12-20-26(35-23)36-27(39)31(7,8)45-20;1-29(2,3)46-48(40,47-30(4,5)6)44-17-38-26-20(45-31(7,8)27(38)39)12-13-23(36-26)35-25-19(32)16-33-28(37-25)34-18-14-21(41-9)24(43-11)22(15-18)42-10;1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4;1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;/h12-16H,17H2,1-11H3,(H,33,34,37)(H,35,36,39);12-16H,17H2,1-11H3,(H2,33,34,35,36,37,39);12-16H,17H2,1-11H3,(H2,33,34,35,36,37);6-10H,1-5H3,(H3,24,25,26,27,28,29,30);7H2,1-6H3;1H3/q;;;;;+1.

What are the key properties of carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 2822.22 g/mol, XLogP of 28.24, 47 rotatable bonds, 9 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;ditert-butyl chloromethyl phosphate;ditert-butyl (N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-3,4,5-trimethoxyanilino)methyl phosphate;ditert-butyl [(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]methyl phosphate;ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate;6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 165056999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).