4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine

C112H150ClFN28O4 — CID 159586826

About 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 159586826) has the molecular formula C112H150ClFN28O4 and a molecular weight of 2007.07 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 159586826
• Molecular Formula: C112H150ClFN28O4
• Molecular Weight: 2007.07 g/mol
• Exact Mass: 2005.21
• IUPAC Name: 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1C.Cc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2
• InChI: InChI=1S/C16H21ClN4.C16H21FN4O.C16H20N4O2.C16H22N4O.3C16H22N4/c1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;1-11-12(7-6-8-13(11)21-5)18-14-9-10-17-15(19-14)20-16(2,3)4;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;2*1-11-7-6-8-13(9-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5/h6-9H,1-5H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);5-8H,9H2,1-4H3,(H2,17,18,19,20);6-10H,1-5H3,(H2,17,18,19,20);3*6-10H,1-5H3,(H2,17,18,19,20)
• InChIKey: MJSKVXCEFODOGW-UHFFFAOYSA-N
• XLogP: 27.95
• TPSA: 385.80 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.07
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine (CID 159586826) is 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1F.COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1C.Cc1cc(Nc2nc(NC(C)(C)C)ncc2C)ccc1Cl.Cc1ccc(Nc2nc(NC(C)(C)C)ncc2C)cc1.Cc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2c1OCO2.

What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine?

The InChIKey is MJSKVXCEFODOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4.C16H21FN4O.C16H20N4O2.C16H22N4O.3C16H22N4/c1-10-8-12(6-7-13(10)17)19-14-11(2)9-18-15(20-14)21-16(3,4)5;1-10-9-18-15(21-16(2,3)4)20-14(10)19-11-6-7-12(17)13(8-11)22-5;1-10-8-17-15(20-16(2,3)4)19-14(10)18-11-6-5-7-12-13(11)22-9-21-12;1-11-12(7-6-8-13(11)21-5)18-14-9-10-17-15(19-14)20-16(2,3)4;1-11-6-8-13(9-7-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5;2*1-11-7-6-8-13(9-11)18-14-12(2)10-17-15(19-14)20-16(3,4)5/h6-9H,1-5H3,(H2,18,19,20,21);6-9H,1-5H3,(H2,18,19,20,21);5-8H,9H2,1-4H3,(H2,17,18,19,20);6-10H,1-5H3,(H2,17,18,19,20);3*6-10H,1-5H3,(H2,17,18,19,20).

What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine?

4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2007.07 g/mol, XLogP of 27.95, 23 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-4-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-chloro-3-methylphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(4-fluoro-3-methoxyphenyl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;bis(2-N-tert-butyl-5-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine);2-N-tert-butyl-5-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159586826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).