6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C105H140B3Br2Cl2N23O20 — CID 158869315

About 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158869315) has the molecular formula C105H140B3Br2Cl2N23O20 and a molecular weight of 2307.57 g/mol. Its IUPAC name is 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158869315
• Molecular Formula: C105H140B3Br2Cl2N23O20
• Molecular Weight: 2307.57 g/mol
• Exact Mass: 2303.87
• IUPAC Name: 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)NC(=O)CO3)OC1(C)C.CC1(CN)CCN(c2cnc(-c3ccc4c(c3)NC(=O)CO4)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(-c3ccc4c(c3)NC(=O)CO4)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Nc1nc(Cl)cnc1-c1ccc2c(c1)NC(=O)CO2.Nc1nc(Cl)cnc1Br.O=C1COc2ccc(Br)cc2N1
• InChI: InChI=1S/C24H32N6O4.C19H24N6O2.C14H18BNO4.C12H24B2O4.C12H9ClN4O2.C12H24N2O2.C8H6BrNO2.C4H3BrClN3/c1-23(2,3)34-22(32)27-14-24(4)7-9-30(10-8-24)18-12-26-20(21(25)29-18)15-5-6-17-16(11-15)28-19(31)13-33-17;1-19(11-20)4-6-25(7-5-19)15-9-22-17(18(21)24-15)12-2-3-14-13(8-12)23-16(26)10-27-14;1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)16-12(17)8-18-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-4-15-11(12(14)17-9)6-1-2-8-7(3-6)16-10(18)5-19-8;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;9-5-1-2-7-6(3-5)10-8(11)4-12-7;5-3-4(7)9-2(6)1-8-3/h5-6,11-12H,7-10,13-14H2,1-4H3,(H2,25,29)(H,27,32)(H,28,31);2-3,8-9H,4-7,10-11,20H2,1H3,(H2,21,24)(H,23,26);5-7H,8H2,1-4H3,(H,16,17);1-8H3;1-4H,5H2,(H2,14,17)(H,16,18);13H,5-9H2,1-4H3,(H,14,15);1-3H,4H2,(H,10,11);1H,(H2,7,9)
• InChIKey: JBQIERPDKBRAMZ-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 575.42 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.57
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158869315) is 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)NC(=O)CO3)OC1(C)C.CC1(CN)CCN(c2cnc(-c3ccc4c(c3)NC(=O)CO4)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc(-c3ccc4c(c3)NC(=O)CO4)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Nc1nc(Cl)cnc1-c1ccc2c(c1)NC(=O)CO2.Nc1nc(Cl)cnc1Br.O=C1COc2ccc(Br)cc2N1.

What is the InChIKey of 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JBQIERPDKBRAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4.C19H24N6O2.C14H18BNO4.C12H24B2O4.C12H9ClN4O2.C12H24N2O2.C8H6BrNO2.C4H3BrClN3/c1-23(2,3)34-22(32)27-14-24(4)7-9-30(10-8-24)18-12-26-20(21(25)29-18)15-5-6-17-16(11-15)28-19(31)13-33-17;1-19(11-20)4-6-25(7-5-19)15-9-22-17(18(21)24-15)12-2-3-14-13(8-12)23-16(26)10-27-14;1-13(2)14(3,4)20-15(19-13)9-5-6-11-10(7-9)16-12(17)8-18-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-4-15-11(12(14)17-9)6-1-2-8-7(3-6)16-10(18)5-19-8;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;9-5-1-2-7-6(3-5)10-8(11)4-12-7;5-3-4(7)9-2(6)1-8-3/h5-6,11-12H,7-10,13-14H2,1-4H3,(H2,25,29)(H,27,32)(H,28,31);2-3,8-9H,4-7,10-11,20H2,1H3,(H2,21,24)(H,23,26);5-7H,8H2,1-4H3,(H,16,17);1-8H3;1-4H,5H2,(H2,14,17)(H,16,18);13H,5-9H2,1-4H3,(H,14,15);1-3H,4H2,(H,10,11);1H,(H2,7,9).

What are the key properties of 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2307.57 g/mol, XLogP of 15.24, 12 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158869315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).