1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide

C93H114Cl4F3IN20O23 — CID 162161224

IUPAC1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide
SMILESC.C.CC(Cl)OC(=O)Cl.CCN(C(C)C)C(C)C.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)[n+]2ccccc2)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.[I-]
InChIInChI=1S/C30H30FN7O7.2C25H26ClFN6O7.C8H19N.C3H4Cl2O2.2CH4.HI/c1-17(37-12-8-7-9-13-37)44-29(40)38(18-14-21(41-4)24(43-6)22(15-18)42-5)28-32-16-19(31)25(36-28)33-23-11-10-20-26(34-23)35-27(39)30(2,3)45-20;2*1-12(26)39-24(35)33(13-9-16(36-4)19(38-6)17(10-13)37-5)23-28-11-14(27)20(32-23)29-18-8-7-15-21(30-18)31-22(34)25(2,3)40-15;1-6-9(7(2)3)8(4)5;1-2(4)7-3(5)6;;;/h7-17H,1-6H3,(H-,32,33,34,35,36,39);2*7-12H,1-6H3,(H2,28,29,30,31,32,34);7-8H,6H2,1-5H3;2H,1H3;2*1H4;1H
InChIKeyXAFWHHSWWBQTGF-UHFFFAOYSA-N
MW2205.76 g/mol
LogP16.52
Rot. Bonds29

About 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide

1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide (PubChem CID 162161224) has the molecular formula C93H114Cl4F3IN20O23 and a molecular weight of 2205.76 g/mol. Its IUPAC name is 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide.

Molecular Properties

Compound Name1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide
PubChem CID162161224
Molecular FormulaC93H114Cl4F3IN20O23
Molecular Weight2205.76 g/mol
Exact Mass2202.61
IUPAC Name1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide
SMILESC.C.CC(Cl)OC(=O)Cl.CCN(C(C)C)C(C)C.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)[n+]2ccccc2)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.[I-]
InChIInChI=1S/C30H30FN7O7.2C25H26ClFN6O7.C8H19N.C3H4Cl2O2.2CH4.HI/c1-17(37-12-8-7-9-13-37)44-29(40)38(18-14-21(41-4)24(43-6)22(15-18)42-5)28-32-16-19(31)25(36-28)33-23-11-10-20-26(34-23)35-27(39)30(2,3)45-20;2*1-12(26)39-24(35)33(13-9-16(36-4)19(38-6)17(10-13)37-5)23-28-11-14(27)20(32-23)29-18-8-7-15-21(30-18)31-22(34)25(2,3)40-15;1-6-9(7(2)3)8(4)5;1-2(4)7-3(5)6;;;/h7-17H,1-6H3,(H-,32,33,34,35,36,39);2*7-12H,1-6H3,(H2,28,29,30,31,32,34);7-8H,6H2,1-5H3;2H,1H3;2*1H4;1H
InChIKeyXAFWHHSWWBQTGF-UHFFFAOYSA-N
XLogP16.52
TPSA472.20 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002205.76
LogP ≤ 516.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide?
The IUPAC name of 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide (CID 162161224) is 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide.
What is the SMILES notation for 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide?
The canonical SMILES for 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide is C.C.CC(Cl)OC(=O)Cl.CCN(C(C)C)C(C)C.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)Cl)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.COc1cc(N(C(=O)OC(C)[n+]2ccccc2)c2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.[I-].
What is the InChIKey of 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide?
The InChIKey is XAFWHHSWWBQTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O7.2C25H26ClFN6O7.C8H19N.C3H4Cl2O2.2CH4.HI/c1-17(37-12-8-7-9-13-37)44-29(40)38(18-14-21(41-4)24(43-6)22(15-18)42-5)28-32-16-19(31)25(36-28)33-23-11-10-20-26(34-23)35-27(39)30(2,3)45-20;2*1-12(26)39-24(35)33(13-9-16(36-4)19(38-6)17(10-13)37-5)23-28-11-14(27)20(32-23)29-18-8-7-15-21(30-18)31-22(34)25(2,3)40-15;1-6-9(7(2)3)8(4)5;1-2(4)7-3(5)6;;;/h7-17H,1-6H3,(H-,32,33,34,35,36,39);2*7-12H,1-6H3,(H2,28,29,30,31,32,34);7-8H,6H2,1-5H3;2H,1H3;2*1H4;1H.
What are the key properties of 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide?
1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide has a molecular weight of 2205.76 g/mol, XLogP of 16.52, 29 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl carbonochloridate;bis(1-chloroethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate);N-ethyl-N-propan-2-ylpropan-2-amine;methane;1-pyridin-1-ium-1-ylethyl N-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)carbamate;iodide is sourced from PubChem (CID 162161224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).