chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine

C97H113Cl4F2N27O21S4 — CID 157226097

About chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine

chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 157226097) has the molecular formula C97H113Cl4F2N27O21S4 and a molecular weight of 2301.21 g/mol. Its IUPAC name is chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 157226097
• Molecular Formula: C97H113Cl4F2N27O21S4
• Molecular Weight: 2301.21 g/mol
• Exact Mass: 2297.62
• IUPAC Name: chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)OC(=O)C=C.CN1c2ccccc2N(c2ccnc(Cl)n2)S1(=O)=O.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.ClC(Cl)Cl
• InChI: InChI=1S/C24H29N7O5S.C24H31N7O3S.C19H16FN5O5S.C11H9ClN4O2S.C7H7FN2O3.C6H6O3.C5H14N2.CHCl3/c1-27(2)12-13-28(3)20-16-22(36-5)17(14-21(20)31(32)33)15-23-25-11-10-24(26-23)30-19-9-7-6-8-18(19)29(4)37(30,34)35;1-28(2)12-13-29(3)21-16-22(34-5)17(14-18(21)25)15-23-26-11-10-24(27-23)31-20-9-7-6-8-19(20)30(4)35(31,32)33;1-23-14-5-3-4-6-15(14)24(31(23,28)29)19-7-8-21-18(22-19)10-12-9-16(25(26)27)13(20)11-17(12)30-2;1-15-8-4-2-3-5-9(8)16(19(15,17)18)10-6-7-13-11(12)14-10;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-3-5(7)9-6(8)4-2;1-6-4-5-7(2)3;2-1(3)4/h6-11,14,16H,12-13,15H2,1-5H3;6-11,14,16H,12-13,15,25H2,1-5H3;3-9,11H,10H2,1-2H3;2-7H,1H3;2-3H,9H2,1H3;3-4H,1-2H2;6H,4-5H2,1-3H3;1H
• InChIKey: ATOAELVGJARPTI-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 555.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.21
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine (CID 157226097) is chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)OC(=O)C=C.CN1c2ccccc2N(c2ccnc(Cl)n2)S1(=O)=O.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(N(C)CCN(C)C)c(N)cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Cc1nccc(N2c3ccccc3N(C)S2(=O)=O)n1.ClC(Cl)Cl.

What is the InChIKey of chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is ATOAELVGJARPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S.C24H31N7O3S.C19H16FN5O5S.C11H9ClN4O2S.C7H7FN2O3.C6H6O3.C5H14N2.CHCl3/c1-27(2)12-13-28(3)20-16-22(36-5)17(14-21(20)31(32)33)15-23-25-11-10-24(26-23)30-19-9-7-6-8-18(19)29(4)37(30,34)35;1-28(2)12-13-29(3)21-16-22(34-5)17(14-18(21)25)15-23-26-11-10-24(27-23)31-20-9-7-6-8-19(20)30(4)35(31,32)33;1-23-14-5-3-4-6-15(14)24(31(23,28)29)19-7-8-21-18(22-19)10-12-9-16(25(26)27)13(20)11-17(12)30-2;1-15-8-4-2-3-5-9(8)16(19(15,17)18)10-6-7-13-11(12)14-10;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-3-5(7)9-6(8)4-2;1-6-4-5-7(2)3;2-1(3)4/h6-11,14,16H,12-13,15H2,1-5H3;6-11,14,16H,12-13,15,25H2,1-5H3;3-9,11H,10H2,1-2H3;2-7H,1H3;2-3H,9H2,1H3;3-4H,1-2H2;6H,4-5H2,1-3H3;1H.

What are the key properties of chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine?

chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2301.21 g/mol, XLogP of 13.73, 30 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;3-(2-chloropyrimidin-4-yl)-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N-methyl-5-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]benzene-1,2-diamine;4-fluoro-2-methoxy-5-nitroaniline;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methyl-2λ6,1,3-benzothiadiazole 2,2-dioxide;N'-[5-methoxy-4-[[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine;prop-2-enoyl prop-2-enoate;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 157226097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).