4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

C25H24ClF3N6O3 — CID 135385761

About 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 135385761) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 135385761
• Molecular Formula: C25H24ClF3N6O3
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.16
• IUPAC Name: 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: C[C@H]1CNCCN1c1cc(NC(=O)c2ccc(Cl)c(Oc3ncnc4c3OCCN4)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24ClF3N6O3/c1-14-12-30-4-6-35(14)18-10-16(25(27,28)29)9-17(11-18)34-23(36)15-2-3-19(26)20(8-15)38-24-21-22(32-13-33-24)31-5-7-37-21/h2-3,8-11,13-14,30H,4-7,12H2,1H3,(H,34,36)(H,31,32,33)/t14-/m0/s1
• InChIKey: DMJSXYDBWJZPNP-AWEZNQCLSA-N
• XLogP: 4.80
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 135385761) is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is C[C@H]1CNCCN1c1cc(NC(=O)c2ccc(Cl)c(Oc3ncnc4c3OCCN4)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is DMJSXYDBWJZPNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c1-14-12-30-4-6-35(14)18-10-16(25(27,28)29)9-17(11-18)34-23(36)15-2-3-19(26)20(8-15)38-24-21-22(32-13-33-24)31-5-7-37-21/h2-3,8-11,13-14,30H,4-7,12H2,1H3,(H,34,36)(H,31,32,33)/t14-/m0/s1.

What are the key properties of 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.95 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 135385761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).