3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C16H11F9N4O2 — CID 162446956

About 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 162446956) has the molecular formula C16H11F9N4O2 and a molecular weight of 462.27 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 162446956
• Molecular Formula: C16H11F9N4O2
• Molecular Weight: 462.27 g/mol
• Exact Mass: 462.07
• IUPAC Name: 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: N/C=C(\C=N\CC(F)(F)C(F)(F)F)c1c(C(F)(F)F)nc2cc(OCF)ccn2c1=O
• InChI: InChI=1S/C16H11F9N4O2/c17-7-31-9-1-2-29-10(3-9)28-12(15(20,21)22)11(13(29)30)8(4-26)5-27-6-14(18,19)16(23,24)25/h1-5H,6-7,26H2/b8-4+,27-5+
• InChIKey: RKTXJKMVEKWGMR-JZKCUZSXSA-N
• XLogP: 3.59
• TPSA: 81.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.27
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 162446956) is 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is N/C=C(\C=N\CC(F)(F)C(F)(F)F)c1c(C(F)(F)F)nc2cc(OCF)ccn2c1=O.

What is the InChIKey of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is RKTXJKMVEKWGMR-JZKCUZSXSA-N. The full InChI is InChI=1S/C16H11F9N4O2/c17-7-31-9-1-2-29-10(3-9)28-12(15(20,21)22)11(13(29)30)8(4-26)5-27-6-14(18,19)16(23,24)25/h1-5H,6-7,26H2/b8-4+,27-5+.

What are the key properties of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 462.27 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(fluoromethoxy)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 162446956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).