4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine

C123H113Br6Cl3N28O14S6 — CID 162041228

About 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine

4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine (PubChem CID 162041228) has the molecular formula C123H113Br6Cl3N28O14S6 and a molecular weight of 2985.62 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine.

Molecular Properties

• Compound Name: 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine
• PubChem CID: 162041228
• Molecular Formula: C123H113Br6Cl3N28O14S6
• Molecular Weight: 2985.62 g/mol
• Exact Mass: 2976.15
• IUPAC Name: 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine
• SMILES: Cc1cc(Br)cc(C)c1S.Cc1cc(Br)cc(C)c1Sc1nc(Cl)nc(C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc(/C=C/N(C)C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2cc[nH]c12.Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(/C=C/N(C)C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(C)c1[N+](=O)[O-].Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C28H29BrN6O4S.C26H24BrN5O2S.C23H21BrN6O2S.C20H16BrN5O2S.C13H11BrClN3O2S.C8H9BrS.C5H3Cl2N3O2/c1-17-14-20(29)15-18(2)24(17)40-25-23(35(37)38)22(12-13-33(6)7)31-26(32-25)34(27(36)39-28(3,4)5)21-10-8-19(16-30)9-11-21;1-15-12-18(27)13-16(2)22(15)35-23-21-20(10-11-29-21)30-24(31-23)32(25(33)34-26(3,4)5)19-8-6-17(14-28)7-9-19;1-14-11-17(24)12-15(2)21(14)33-22-20(30(31)32)19(9-10-29(3)4)27-23(28-22)26-18-7-5-16(13-25)6-8-18;1-11-8-15(21)9-12(2)18(11)29-19-17(26(27)28)13(3)23-20(25-19)24-16-6-4-14(10-22)5-7-16;1-6-4-9(14)5-7(2)11(6)21-12-10(18(19)20)8(3)16-13(15)17-12;1-5-3-7(9)4-6(2)8(5)10;1-2-3(10(11)12)4(6)9-5(7)8-2/h8-15H,1-7H3;6-13,29H,1-5H3;5-12H,1-4H3,(H,26,27,28);4-9H,1-3H3,(H,23,24,25);4-5H,1-3H3;3-4,10H,1-2H3;1H3/b13-12+;;10-9+
• InChIKey: YXHNBRCFAUYTFI-ZANJKKCMSA-N
• XLogP: 36.96
• TPSA: 570.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2985.62
LogP ≤ 5	36.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine?

The IUPAC name of 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine (CID 162041228) is 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine.

What is the SMILES notation for 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine?

The canonical SMILES for 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine is Cc1cc(Br)cc(C)c1S.Cc1cc(Br)cc(C)c1Sc1nc(Cl)nc(C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc(/C=C/N(C)C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2cc[nH]c12.Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(/C=C/N(C)C)c1[N+](=O)[O-].Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(C)c1[N+](=O)[O-].Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-].

What is the InChIKey of 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine?

The InChIKey is YXHNBRCFAUYTFI-ZANJKKCMSA-N. The full InChI is InChI=1S/C28H29BrN6O4S.C26H24BrN5O2S.C23H21BrN6O2S.C20H16BrN5O2S.C13H11BrClN3O2S.C8H9BrS.C5H3Cl2N3O2/c1-17-14-20(29)15-18(2)24(17)40-25-23(35(37)38)22(12-13-33(6)7)31-26(32-25)34(27(36)39-28(3,4)5)21-10-8-19(16-30)9-11-21;1-15-12-18(27)13-16(2)22(15)35-23-21-20(10-11-29-21)30-24(31-23)32(25(33)34-26(3,4)5)19-8-6-17(14-28)7-9-19;1-14-11-17(24)12-15(2)21(14)33-22-20(30(31)32)19(9-10-29(3)4)27-23(28-22)26-18-7-5-16(13-25)6-8-18;1-11-8-15(21)9-12(2)18(11)29-19-17(26(27)28)13(3)23-20(25-19)24-16-6-4-14(10-22)5-7-16;1-6-4-9(14)5-7(2)11(6)21-12-10(18(19)20)8(3)16-13(15)17-12;1-5-3-7(9)4-6(2)8(5)10;1-2-3(10(11)12)4(6)9-5(7)8-2/h8-15H,1-7H3;6-13,29H,1-5H3;5-12H,1-4H3,(H,26,27,28);4-9H,1-3H3,(H,23,24,25);4-5H,1-3H3;3-4,10H,1-2H3;1H3/b13-12+;;10-9+;;;;.

What are the key properties of 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine?

4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine has a molecular weight of 2985.62 g/mol, XLogP of 36.96, 27 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-dimethylbenzenethiol;4-(4-bromo-2,6-dimethylphenyl)sulfanyl-2-chloro-6-methyl-5-nitropyrimidine;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]amino]benzonitrile;4-[[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-methyl-5-nitropyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-6-[(E)-2-(dimethylamino)ethenyl]-5-nitropyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[4-(4-bromo-2,6-dimethylphenyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;2,4-dichloro-6-methyl-5-nitropyrimidine is sourced from PubChem (CID 162041228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).