6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H11BrF3N3O2 — CID 135862394

About 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862394) has the molecular formula C13H11BrF3N3O2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135862394
• Molecular Formula: C13H11BrF3N3O2
• Molecular Weight: 378.15 g/mol
• Exact Mass: 377.00
• IUPAC Name: 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(Br)o1)CC2
• InChI: InChI=1S/C13H11BrF3N3O2/c14-10-2-1-7(22-10)5-20-4-3-9-8(6-20)11(21)19-12(18-9)13(15,16)17/h1-2H,3-6H2,(H,18,19,21)
• InChIKey: OMSRCGJSCCQIGX-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.15
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862394) is 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(Br)o1)CC2.

What is the InChIKey of 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is OMSRCGJSCCQIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O2/c14-10-2-1-7(22-10)5-20-4-3-9-8(6-20)11(21)19-12(18-9)13(15,16)17/h1-2H,3-6H2,(H,18,19,21).

What are the key properties of 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 378.15 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-bromofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).