6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide

C67H89BrN10O8SSi2 — CID 158614252

IUPAC6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1cc([C@@H](C)Nc2nc(C)nc3ccc(Br)cc23)cc([N+](=O)[O-])c1.Cc1cc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCC(O[Si](C)(C)C(C)(C)C)CC4)cc23)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)NN=C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H40N4O3Si.C19H32N2O3SSi.C18H17BrN4O2/c1-19-15-24(17-25(16-19)34(35)36)20(2)31-29-27-18-23(11-14-28(27)32-21(3)33-29)22-9-12-26(13-10-22)37-38(7,8)30(4,5)6;1-15-7-13-18(14-8-15)25(22,23)21-20-16-9-11-17(12-10-16)24-26(5,6)19(2,3)4;1-10-6-13(8-15(7-10)23(24)25)11(2)20-18-16-9-14(19)4-5-17(16)21-12(3)22-18/h9,11,14-18,20,26H,10,12-13H2,1-8H3,(H,31,32,33);7-8,13-14,17,21H,9-12H2,1-6H3;4-9,11H,1-3H3,(H,20,21,22)/b;20-16-;/t20-,26?;;11-/m1.1/s1
InChIKeyHXEVGPPOZGZQCH-GLPTWWLESA-N
MW1330.65 g/mol
LogP17.97
Rot. Bonds16

About 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide

6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 158614252) has the molecular formula C67H89BrN10O8SSi2 and a molecular weight of 1330.65 g/mol. Its IUPAC name is 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide
PubChem CID158614252
Molecular FormulaC67H89BrN10O8SSi2
Molecular Weight1330.65 g/mol
Exact Mass1328.53
IUPAC Name6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1cc([C@@H](C)Nc2nc(C)nc3ccc(Br)cc23)cc([N+](=O)[O-])c1.Cc1cc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCC(O[Si](C)(C)C(C)(C)C)CC4)cc23)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)NN=C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1
InChIInChI=1S/C30H40N4O3Si.C19H32N2O3SSi.C18H17BrN4O2/c1-19-15-24(17-25(16-19)34(35)36)20(2)31-29-27-18-23(11-14-28(27)32-21(3)33-29)22-9-12-26(13-10-22)37-38(7,8)30(4,5)6;1-15-7-13-18(14-8-15)25(22,23)21-20-16-9-11-17(12-10-16)24-26(5,6)19(2,3)4;1-10-6-13(8-15(7-10)23(24)25)11(2)20-18-16-9-14(19)4-5-17(16)21-12(3)22-18/h9,11,14-18,20,26H,10,12-13H2,1-8H3,(H,31,32,33);7-8,13-14,17,21H,9-12H2,1-6H3;4-9,11H,1-3H3,(H,20,21,22)/b;20-16-;/t20-,26?;;11-/m1.1/s1
InChIKeyHXEVGPPOZGZQCH-GLPTWWLESA-N
XLogP17.97
TPSA238.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.65
LogP ≤ 517.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide (CID 158614252) is 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide is Cc1cc([C@@H](C)Nc2nc(C)nc3ccc(Br)cc23)cc([N+](=O)[O-])c1.Cc1cc([C@@H](C)Nc2nc(C)nc3ccc(C4=CCC(O[Si](C)(C)C(C)(C)C)CC4)cc23)cc([N+](=O)[O-])c1.Cc1ccc(S(=O)(=O)NN=C2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1.
What is the InChIKey of 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is HXEVGPPOZGZQCH-GLPTWWLESA-N. The full InChI is InChI=1S/C30H40N4O3Si.C19H32N2O3SSi.C18H17BrN4O2/c1-19-15-24(17-25(16-19)34(35)36)20(2)31-29-27-18-23(11-14-28(27)32-21(3)33-29)22-9-12-26(13-10-22)37-38(7,8)30(4,5)6;1-15-7-13-18(14-8-15)25(22,23)21-20-16-9-11-17(12-10-16)24-26(5,6)19(2,3)4;1-10-6-13(8-15(7-10)23(24)25)11(2)20-18-16-9-14(19)4-5-17(16)21-12(3)22-18/h9,11,14-18,20,26H,10,12-13H2,1-8H3,(H,31,32,33);7-8,13-14,17,21H,9-12H2,1-6H3;4-9,11H,1-3H3,(H,20,21,22)/b;20-16-;/t20-,26?;;11-/m1.1/s1.
What are the key properties of 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide?
6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 1330.65 g/mol, XLogP of 17.97, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;6-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methyl-N-[(1R)-1-(3-methyl-5-nitrophenyl)ethyl]quinazolin-4-amine;N-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 158614252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).