2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C48H59ClF6N12O2 — CID 160772642

About 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 160772642) has the molecular formula C48H59ClF6N12O2 and a molecular weight of 985.52 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 160772642
• Molecular Formula: C48H59ClF6N12O2
• Molecular Weight: 985.52 g/mol
• Exact Mass: 984.45
• IUPAC Name: 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C16H18ClF3N4.C16H19F3N4O.C16H22N4O/c1-9-8-21-14(24-15(2,3)4)23-13(9)22-10-5-6-12(17)11(7-10)16(18,19)20;1-10-9-20-14(23-15(2,3)4)22-13(10)21-11-6-5-7-12(8-11)24-16(17,18)19;1-11-12(7-6-8-13(11)21-5)18-14-9-10-17-15(19-14)20-16(2,3)4/h5-8H,1-4H3,(H2,21,22,23,24);5-9H,1-4H3,(H2,20,21,22,23);6-10H,1-5H3,(H2,17,18,19,20)
• InChIKey: RZNFDUCADBJKNZ-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 167.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.52
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 160772642) is 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is COc1cccc(Nc2ccnc(NC(C)(C)C)n2)c1C.Cc1cnc(NC(C)(C)C)nc1Nc1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is RZNFDUCADBJKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4.C16H19F3N4O.C16H22N4O/c1-9-8-21-14(24-15(2,3)4)23-13(9)22-10-5-6-12(17)11(7-10)16(18,19)20;1-10-9-20-14(23-15(2,3)4)22-13(10)21-11-6-5-7-12(8-11)24-16(17,18)19;1-11-12(7-6-8-13(11)21-5)18-14-9-10-17-15(19-14)20-16(2,3)4/h5-8H,1-4H3,(H2,21,22,23,24);5-9H,1-4H3,(H2,20,21,22,23);6-10H,1-5H3,(H2,17,18,19,20).

What are the key properties of 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?

2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 985.52 g/mol, XLogP of 13.80, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(3-methoxy-2-methylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160772642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).