methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate

C18H14ClF4N3O4 — CID 54249062

About methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 54249062) has the molecular formula C18H14ClF4N3O4 and a molecular weight of 447.77 g/mol. Its IUPAC name is methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate
• PubChem CID: 54249062
• Molecular Formula: C18H14ClF4N3O4
• Molecular Weight: 447.77 g/mol
• Exact Mass: 447.06
• IUPAC Name: methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate
• SMILES: COC(=O)C1Oc2c(Cl)cc(F)c(N3C(=O)C=C(C(F)(F)F)N4CCN=C43)c2C1C
• InChI: InChI=1S/C18H14ClF4N3O4/c1-7-12-13(9(20)5-8(19)15(12)30-14(7)16(28)29-2)26-11(27)6-10(18(21,22)23)25-4-3-24-17(25)26/h5-7,14H,3-4H2,1-2H3
• InChIKey: QVLFHZOADVNBBT-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.77
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate?

The IUPAC name of methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate (CID 54249062) is methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate.

What is the SMILES notation for methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate?

The canonical SMILES for methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Oc2c(Cl)cc(F)c(N3C(=O)C=C(C(F)(F)F)N4CCN=C43)c2C1C.

What is the InChIKey of methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate?

The InChIKey is QVLFHZOADVNBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N3O4/c1-7-12-13(9(20)5-8(19)15(12)30-14(7)16(28)29-2)26-11(27)6-10(18(21,22)23)25-4-3-24-17(25)26/h5-7,14H,3-4H2,1-2H3.

What are the key properties of methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate?

methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 447.77 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 54249062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).