N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

C26H28BrClN6O3 — CID 135385440

About N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (PubChem CID 135385440) has the molecular formula C26H28BrClN6O3 and a molecular weight of 587.91 g/mol. Its IUPAC name is N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
• PubChem CID: 135385440
• Molecular Formula: C26H28BrClN6O3
• Molecular Weight: 587.91 g/mol
• Exact Mass: 586.11
• IUPAC Name: N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc2Br)CC1
• InChI: InChI=1S/C26H28BrClN6O3/c1-2-33-8-10-34(11-9-33)15-18-3-5-19(14-20(18)27)32-25(35)17-4-6-21(28)22(13-17)37-26-23-24(30-16-31-26)29-7-12-36-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,32,35)(H,29,30,31)
• InChIKey: HGFXYETZUCFHOJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.91
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The IUPAC name of N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (CID 135385440) is N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.

What is the SMILES notation for N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The canonical SMILES for N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc2Br)CC1.

What is the InChIKey of N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The InChIKey is HGFXYETZUCFHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN6O3/c1-2-33-8-10-34(11-9-33)15-18-3-5-19(14-20(18)27)32-25(35)17-4-6-21(28)22(13-17)37-26-23-24(30-16-31-26)29-7-12-36-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,32,35)(H,29,30,31).

What are the key properties of N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide has a molecular weight of 587.91 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is sourced from PubChem (CID 135385440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).