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

C26H25ClF3N5O3 — CID 142477894

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

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 142477894) has the molecular formula C26H25ClF3N5O3 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-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-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 142477894
• Molecular Formula: C26H25ClF3N5O3
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.16
• IUPAC Name: 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CC[C@H]1CCN(c2cc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H25ClF3N5O3/c1-2-15-5-7-35(13-15)19-11-17(26(28,29)30)10-18(12-19)34-24(36)16-3-4-20(27)21(9-16)38-25-22-23(32-14-33-25)31-6-8-37-22/h3-4,9-12,14-15H,2,5-8,13H2,1H3,(H,34,36)(H,31,32,33)/t15-/m0/s1
• InChIKey: SXKMCGVGIGGXOJ-HNNXBMFYSA-N
• XLogP: 6.23
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3S)-3-ethylpyrrolidin-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-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide (CID 142477894) is 4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-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-[(3S)-3-ethylpyrrolidin-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-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is CC[C@H]1CCN(c2cc(NC(=O)c3ccc(Cl)c(Oc4ncnc5c4OCCN5)c3)cc(C(F)(F)F)c2)C1.

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

The InChIKey is SXKMCGVGIGGXOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3/c1-2-15-5-7-35(13-15)19-11-17(26(28,29)30)10-18(12-19)34-24(36)16-3-4-20(27)21(9-16)38-25-22-23(32-14-33-25)31-6-8-37-22/h3-4,9-12,14-15H,2,5-8,13H2,1H3,(H,34,36)(H,31,32,33)/t15-/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-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide?

4-chloro-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)-N-[3-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 547.97 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(3S)-3-ethylpyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 142477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).