5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C28H37BrN6O — CID 25017650

About 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 25017650) has the molecular formula C28H37BrN6O and a molecular weight of 553.55 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 25017650
• Molecular Formula: C28H37BrN6O
• Molecular Weight: 553.55 g/mol
• Exact Mass: 552.22
• IUPAC Name: 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCN(CC)CCOc1ccc(Nc2ncc(Br)c(Nc3cccc(CN4CCCCC4)c3)n2)cc1
• InChI: InChI=1S/C28H37BrN6O/c1-3-34(4-2)17-18-36-25-13-11-23(12-14-25)32-28-30-20-26(29)27(33-28)31-24-10-8-9-22(19-24)21-35-15-6-5-7-16-35/h8-14,19-20H,3-7,15-18,21H2,1-2H3,(H2,30,31,32,33)
• InChIKey: KRDKEYTYZMOTSF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 25017650) is 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is CCN(CC)CCOc1ccc(Nc2ncc(Br)c(Nc3cccc(CN4CCCCC4)c3)n2)cc1.

What is the InChIKey of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KRDKEYTYZMOTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O/c1-3-34(4-2)17-18-36-25-13-11-23(12-14-25)32-28-30-20-26(29)27(33-28)31-24-10-8-9-22(19-24)21-35-15-6-5-7-16-35/h8-14,19-20H,3-7,15-18,21H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 553.55 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25017650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).