3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine

C82H69Cl8N23O9 — CID 161387356

About 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine

3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine (PubChem CID 161387356) has the molecular formula C82H69Cl8N23O9 and a molecular weight of 1804.23 g/mol. Its IUPAC name is 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine
• PubChem CID: 161387356
• Molecular Formula: C82H69Cl8N23O9
• Molecular Weight: 1804.23 g/mol
• Exact Mass: 1799.32
• IUPAC Name: 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine
• SMILES: COC(=O)c1cccc(N)c1.COC(=O)c1cccc(Nc2nc(Cl)ncc2Cl)c1.COC(=O)c1cccc(Nc2nc(Nc3cccc(N)c3)ncc2Cl)c1.Clc1ncc(Cl)c(Cl)n1.Nc1cccc(N)c1.Nc1cccc(Nc2ncc(Cl)c(Nc3cccc(C(=O)O)c3)n2)c1.O=c1[nH]c2cccc(c2)nc2[nH]c(nc3cccc1c3)C(Cl)=CN2
• InChI: InChI=1S/C18H16ClN5O2.C17H14ClN5O2.C17H12ClN5O.C12H9Cl2N3O2.C8H9NO2.C6H8N2.C4HCl3N2/c1-26-17(25)11-4-2-6-13(8-11)22-16-15(19)10-21-18(24-16)23-14-7-3-5-12(20)9-14;18-14-9-20-17(22-13-6-2-4-11(19)8-13)23-15(14)21-12-5-1-3-10(7-12)16(24)25;18-14-9-19-17-22-13-6-2-5-12(8-13)21-16(24)10-3-1-4-11(7-10)20-15(14)23-17;1-19-11(18)7-3-2-4-8(5-7)16-10-9(13)6-15-12(14)17-10;1-11-8(10)6-3-2-4-7(9)5-6;7-5-2-1-3-6(8)4-5;5-2-1-8-4(7)9-3(2)6/h2-10H,20H2,1H3,(H2,21,22,23,24);1-9H,19H2,(H,24,25)(H2,20,21,22,23);1-9H,(H,21,24)(H2,19,20,22,23);2-6H,1H3,(H,15,16,17);2-5H,9H2,1H3;1-4H,7-8H2;1H
• InChIKey: VSNHGDXEXQXNFH-UHFFFAOYSA-N
• XLogP: 18.99
• TPSA: 496.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.23
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine?

The IUPAC name of 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine (CID 161387356) is 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine.

What is the SMILES notation for 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine?

The canonical SMILES for 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine is COC(=O)c1cccc(N)c1.COC(=O)c1cccc(Nc2nc(Cl)ncc2Cl)c1.COC(=O)c1cccc(Nc2nc(Nc3cccc(N)c3)ncc2Cl)c1.Clc1ncc(Cl)c(Cl)n1.Nc1cccc(N)c1.Nc1cccc(Nc2ncc(Cl)c(Nc3cccc(C(=O)O)c3)n2)c1.O=c1[nH]c2cccc(c2)nc2[nH]c(nc3cccc1c3)C(Cl)=CN2.

What is the InChIKey of 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine?

The InChIKey is VSNHGDXEXQXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2.C17H14ClN5O2.C17H12ClN5O.C12H9Cl2N3O2.C8H9NO2.C6H8N2.C4HCl3N2/c1-26-17(25)11-4-2-6-13(8-11)22-16-15(19)10-21-18(24-16)23-14-7-3-5-12(20)9-14;18-14-9-20-17(22-13-6-2-4-11(19)8-13)23-15(14)21-12-5-1-3-10(7-12)16(24)25;18-14-9-19-17-22-13-6-2-5-12(8-13)21-16(24)10-3-1-4-11(7-10)20-15(14)23-17;1-19-11(18)7-3-2-4-8(5-7)16-10-9(13)6-15-12(14)17-10;1-11-8(10)6-3-2-4-7(9)5-6;7-5-2-1-3-6(8)4-5;5-2-1-8-4(7)9-3(2)6/h2-10H,20H2,1H3,(H2,21,22,23,24);1-9H,19H2,(H,24,25)(H2,20,21,22,23);1-9H,(H,21,24)(H2,19,20,22,23);2-6H,1H3,(H,15,16,17);2-5H,9H2,1H3;1-4H,7-8H2;1H.

What are the key properties of 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine?

3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine has a molecular weight of 1804.23 g/mol, XLogP of 18.99, 14 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine is sourced from PubChem (CID 161387356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).