tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine

C52H78Cl2F2N10O7 — CID 161443303

About tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine

tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine (PubChem CID 161443303) has the molecular formula C52H78Cl2F2N10O7 and a molecular weight of 1064.16 g/mol. Its IUPAC name is tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine.

Molecular Properties

• Compound Name: tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine
• PubChem CID: 161443303
• Molecular Formula: C52H78Cl2F2N10O7
• Molecular Weight: 1064.16 g/mol
• Exact Mass: 1062.54
• IUPAC Name: tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine
• SMILES: C.C.CC(C)OC(=CN)C1=NCC(C)N(C(=O)OC(C)(C)C)C1.CC(C)Oc1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)C(C)C2.CC1CN=C(C(=CN)OC(C)C)CN1.O=C=Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C18H21ClFN3O2.C15H27N3O3.C10H19N3O.C7H3ClFNO.2CH4/c1-11(2)25-17-8-21-23-9-12(3)22(10-16(17)23)18(24)7-13-4-5-15(20)14(19)6-13;1-10(2)20-13(7-16)12-9-18(11(3)8-17-12)14(19)21-15(4,5)6;1-7(2)14-10(4-11)9-6-12-8(3)5-13-9;8-6-3-5(10-4-11)1-2-7(6)9;;/h4-6,8,11-12H,7,9-10H2,1-3H3;7,10-11H,8-9,16H2,1-6H3;4,7-8,12H,5-6,11H2,1-3H3;1-3H;2*1H4
• InChIKey: CMLJCSGDSSMEJB-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 213.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.16
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine?

The IUPAC name of tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine (CID 161443303) is tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine.

What is the SMILES notation for tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine?

The canonical SMILES for tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine is C.C.CC(C)OC(=CN)C1=NCC(C)N(C(=O)OC(C)(C)C)C1.CC(C)Oc1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)C(C)C2.CC1CN=C(C(=CN)OC(C)C)CN1.O=C=Nc1ccc(F)c(Cl)c1.

What is the InChIKey of tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine?

The InChIKey is CMLJCSGDSSMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2.C15H27N3O3.C10H19N3O.C7H3ClFNO.2CH4/c1-11(2)25-17-8-21-23-9-12(3)22(10-16(17)23)18(24)7-13-4-5-15(20)14(19)6-13;1-10(2)20-13(7-16)12-9-18(11(3)8-17-12)14(19)21-15(4,5)6;1-7(2)14-10(4-11)9-6-12-8(3)5-13-9;8-6-3-5(10-4-11)1-2-7(6)9;;/h4-6,8,11-12H,7,9-10H2,1-3H3;7,10-11H,8-9,16H2,1-6H3;4,7-8,12H,5-6,11H2,1-3H3;1-3H;2*1H4.

What are the key properties of tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine?

tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine has a molecular weight of 1064.16 g/mol, XLogP of 10.09, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(2-amino-1-propan-2-yloxyethenyl)-3-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;2-(3-chloro-4-fluorophenyl)-1-(6-methyl-3-propan-2-yloxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone;methane;2-(2-methyl-1,2,3,6-tetrahydropyrazin-5-yl)-2-propan-2-yloxyethenamine is sourced from PubChem (CID 161443303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).