4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H23ClN4O — CID 112921420

About 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112921420) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
• PubChem CID: 112921420
• Molecular Formula: C21H23ClN4O
• Molecular Weight: 382.90 g/mol
• Exact Mass: 382.16
• IUPAC Name: 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
• SMILES: COc1ccc(CCNc2nc(C)cc(Nc3ccc(Cl)cc3C)n2)cc1
• InChI: InChI=1S/C21H23ClN4O/c1-14-12-17(22)6-9-19(14)25-20-13-15(2)24-21(26-20)23-11-10-16-4-7-18(27-3)8-5-16/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26)
• InChIKey: MAFGNXZKQAUQKW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112921420) is 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2nc(C)cc(Nc3ccc(Cl)cc3C)n2)cc1.

What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

The InChIKey is MAFGNXZKQAUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-14-12-17(22)6-9-19(14)25-20-13-15(2)24-21(26-20)23-11-10-16-4-7-18(27-3)8-5-16/h4-9,12-13H,10-11H2,1-3H3,(H2,23,24,25,26).

What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?

4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 382.90 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chloro-2-methylphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).