8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C21H11BrF6I2N4O2 — CID 161467962

About 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 161467962) has the molecular formula C21H11BrF6I2N4O2 and a molecular weight of 799.04 g/mol. Its IUPAC name is 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 161467962
• Molecular Formula: C21H11BrF6I2N4O2
• Molecular Weight: 799.04 g/mol
• Exact Mass: 797.81
• IUPAC Name: 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: O=c1c(I)c(C(F)(F)F)nc2cc(Br)ccn12.O=c1c(I)c(C(F)(F)F)nc2cc(C3CC3)ccn12
• InChI: InChI=1S/C12H8F3IN2O.C9H3BrF3IN2O/c13-12(14,15)10-9(16)11(19)18-4-3-7(6-1-2-6)5-8(18)17-10;10-4-1-2-16-5(3-4)15-7(9(11,12)13)6(14)8(16)17/h3-6H,1-2H2;1-3H
• InChIKey: WCROCGDLXDKWDC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.04
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 161467962) is 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1c(I)c(C(F)(F)F)nc2cc(Br)ccn12.O=c1c(I)c(C(F)(F)F)nc2cc(C3CC3)ccn12.

What is the InChIKey of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is WCROCGDLXDKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3IN2O.C9H3BrF3IN2O/c13-12(14,15)10-9(16)11(19)18-4-3-7(6-1-2-6)5-8(18)17-10;10-4-1-2-16-5(3-4)15-7(9(11,12)13)6(14)8(16)17/h3-6H,1-2H2;1-3H.

What are the key properties of 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?

8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 799.04 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one;8-cyclopropyl-3-iodo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 161467962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).