5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline

C52H63Cl3N12O8S2 — CID 158804651

About 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline

5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline (PubChem CID 158804651) has the molecular formula C52H63Cl3N12O8S2 and a molecular weight of 1154.64 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline
• PubChem CID: 158804651
• Molecular Formula: C52H63Cl3N12O8S2
• Molecular Weight: 1154.64 g/mol
• Exact Mass: 1152.34
• IUPAC Name: 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Cc1cc(C2CCN(C)CC2)c([N+](=O)[O-])cc1N.Cc1cc(C2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C26H31ClN6O4S.C13H13Cl2N3O2S.C13H19N3O2/c1-16(2)38(36,37)24-8-6-5-7-21(24)29-25-20(27)15-28-26(31-25)30-22-14-23(33(34)35)19(13-17(22)3)18-9-11-32(4)12-10-18;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-9-7-11(10-3-5-15(2)6-4-10)13(16(17)18)8-12(9)14/h5-8,13-16,18H,9-12H2,1-4H3,(H2,28,29,30,31);3-8H,1-2H3,(H,16,17,18);7-8,10H,3-6,14H2,1-2H3
• InChIKey: ITXQIXRPDVYSPK-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 274.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.64
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline?

The IUPAC name of 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline (CID 158804651) is 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline.

What is the SMILES notation for 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline?

The canonical SMILES for 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.Cc1cc(C2CCN(C)CC2)c([N+](=O)[O-])cc1N.Cc1cc(C2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline?

The InChIKey is ITXQIXRPDVYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O4S.C13H13Cl2N3O2S.C13H19N3O2/c1-16(2)38(36,37)24-8-6-5-7-21(24)29-25-20(27)15-28-26(31-25)30-22-14-23(33(34)35)19(13-17(22)3)18-9-11-32(4)12-10-18;1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12;1-9-7-11(10-3-5-15(2)6-4-10)13(16(17)18)8-12(9)14/h5-8,13-16,18H,9-12H2,1-4H3,(H2,28,29,30,31);3-8H,1-2H3,(H,16,17,18);7-8,10H,3-6,14H2,1-2H3.

What are the key properties of 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline?

5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline has a molecular weight of 1154.64 g/mol, XLogP of 11.83, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methyl-4-(1-methylpiperidin-4-yl)-5-nitrophenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;2-methyl-4-(1-methylpiperidin-4-yl)-5-nitroaniline is sourced from PubChem (CID 158804651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).