4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

C93H123Cl2N25O8 — CID 158639351

About 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 158639351) has the molecular formula C93H123Cl2N25O8 and a molecular weight of 1790.08 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
• PubChem CID: 158639351
• Molecular Formula: C93H123Cl2N25O8
• Molecular Weight: 1790.08 g/mol
• Exact Mass: 1787.94
• IUPAC Name: 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(NC(C)(C)C)ncc2C)c(Cl)cc1Cl.COc1ccc(Nc2ccnc(NC(C)(C)C)n2)cc1.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1.COc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(NOO)c1
• InChI: InChI=1S/C16H20Cl2N4O.C16H20N4O2.C16H22N4O.C15H21N5O2.2C15H20N4O/c1-9-8-19-15(22-16(2,3)4)21-14(9)20-12-7-13(23-5)11(18)6-10(12)17;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-11-10-17-15(20-16(2,3)4)19-14(11)18-12-7-6-8-13(9-12)21-5;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(8-11)20-22-21;1-15(2,3)19-14-16-10-9-13(18-14)17-11-5-7-12(20-4)8-6-11;1-15(2,3)19-14-16-9-8-13(18-14)17-11-6-5-7-12(10-11)20-4/h6-8H,1-5H3,(H2,19,20,21,22);5-8H,9H2,1-4H3,(H2,17,18,19,20);6-10H,1-5H3,(H2,17,18,19,20);5-9,20-21H,1-4H3,(H2,16,17,18,19);2*5-10H,1-4H3,(H2,16,17,18,19)
• InChIKey: IAEHLDMUVGOSKV-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 395.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.08
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (CID 158639351) is 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(NC(C)(C)C)ncc2C)c(Cl)cc1Cl.COc1ccc(Nc2ccnc(NC(C)(C)C)n2)cc1.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1.COc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(NOO)c1.

What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?

The InChIKey is IAEHLDMUVGOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O.C16H20N4O2.C16H22N4O.C15H21N5O2.2C15H20N4O/c1-9-8-19-15(22-16(2,3)4)21-14(9)20-12-7-13(23-5)11(18)6-10(12)17;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-5-6-12-13(7-11)22-9-21-12;1-11-10-17-15(20-16(2,3)4)19-14(11)18-12-7-6-8-13(9-12)21-5;1-10-9-16-14(19-15(2,3)4)18-13(10)17-11-6-5-7-12(8-11)20-22-21;1-15(2,3)19-14-16-10-9-13(18-14)17-11-5-7-12(20-4)8-6-11;1-15(2,3)19-14-16-9-8-13(18-14)17-11-6-5-7-12(10-11)20-4/h6-8H,1-5H3,(H2,19,20,21,22);5-8H,9H2,1-4H3,(H2,17,18,19,20);6-10H,1-5H3,(H2,17,18,19,20);5-9,20-21H,1-4H3,(H2,16,17,18,19);2*5-10H,1-4H3,(H2,16,17,18,19).

What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?

4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 1790.08 g/mol, XLogP of 22.70, 24 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(2,4-dichloro-5-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(hydroperoxyamino)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158639351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).