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

C28H28F6N6O3 — CID 135386044

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

3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 135386044) has the molecular formula C28H28F6N6O3 and a molecular weight of 610.56 g/mol. Its IUPAC name is 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 135386044
• Molecular Formula: C28H28F6N6O3
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.21
• IUPAC Name: 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)c(Oc4ncnc5c4OCCN5)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H28F6N6O3/c1-2-39-8-10-40(11-9-39)15-18-3-5-19(14-21(18)28(32,33)34)38-25(41)17-4-6-20(27(29,30)31)22(13-17)43-26-23-24(36-16-37-26)35-7-12-42-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,38,41)(H,35,36,37)
• InChIKey: VFCLRFQWIIBSOU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide (CID 135386044) is 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)c(Oc4ncnc5c4OCCN5)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is VFCLRFQWIIBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N6O3/c1-2-39-8-10-40(11-9-39)15-18-3-5-19(14-21(18)28(32,33)34)38-25(41)17-4-6-20(27(29,30)31)22(13-17)43-26-23-24(36-16-37-26)35-7-12-42-23/h3-6,13-14,16H,2,7-12,15H2,1H3,(H,38,41)(H,35,36,37).

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

3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 610.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135386044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).