4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine

C23H28N4O — CID 112918480

About 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine

4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 112918480) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 112918480
• Molecular Formula: C23H28N4O
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.23
• IUPAC Name: 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1ccc(CNc2cc(C)nc(Nc3c(C)cccc3C(C)C)n2)cc1
• InChI: InChI=1S/C23H28N4O/c1-15(2)20-8-6-7-16(3)22(20)27-23-25-17(4)13-21(26-23)24-14-18-9-11-19(28-5)12-10-18/h6-13,15H,14H2,1-5H3,(H2,24,25,26,27)
• InChIKey: XUHKHWMRRMOPNN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine (CID 112918480) is 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine is COc1ccc(CNc2cc(C)nc(Nc3c(C)cccc3C(C)C)n2)cc1.

What is the InChIKey of 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is XUHKHWMRRMOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-15(2)20-8-6-7-16(3)22(20)27-23-25-17(4)13-21(26-23)24-14-18-9-11-19(28-5)12-10-18/h6-13,15H,14H2,1-5H3,(H2,24,25,26,27).

What are the key properties of 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine?

4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 376.50 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-methoxyphenyl)methyl]-6-methyl-2-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112918480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).